Isophorone (CAS 78-59-1) — formula C9H14O, molecular weight 138.10 g/mol.
| CAS Number | 78-59-1 |
|---|---|
| Molecular Formula | C9H14O |
| Molecular Weight | 138.10 g/mol |
| Melting Point | 18 °F (NTP, 1992) |
| Boiling Point | 419.4 °F at 760 mmHg (NTP, 1992) |
| LogP | 1.6 |
| Applications | Uses: Isophorone is used mainly as a solvent for concentrated vinyl chloride, acetate-based coating systems for metal cans, other metal paints, nitrocellulose finishes, and printing inks for plastics. Isophorone is an intermediate in the synthesis of 3, 5-xylenol, 3, 5-trimethylcyclohexanol, and plant growth retardants., Used as a solvent for coatings, especially vinyl resins applied by roller, also used as a chemical intermediate and a solvent for other materials, [ACGIH], Painting (Solvents) [Category: Paint], For Isophorone (USEPA, OPP Pesticide Code: 047401) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., SOLVENT FOR LACQUERS & PLASTICS, SOLVENT FOR MANY OILS, FATS, GUMS, RESINS, NITROCELLULOSE, & VINYL-RESIN COPOLYMERS, CHEM INT FOR 3, 5-TRIMETHYLCYCLOHEXANOL, & 3, 5-XYLENOL, SPECIALTY SOLVENT, For more Uses (Complete) data for ISOPHORONE (9 total), please visit the HSDB record page., Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Industry Uses: Other, Solvent, Adhesion, cohesion promoter, Intermediate, Stabilizing agent, Not Known or Reasonably Ascertainable, Consumer Uses: Not Known or Reasonably Ascertainable, Methods of Manufacturing: ACETONE ... IS PASSED OVER CALCIUM OXIDE, HYDROXIDE OR CARBIDE OR THEIR MIXT AT 350 °C AND ATMOSPHERIC PRESSURE, OR IT IS HEATED @ 200-250 °C UNDER PRESSURE. ISOPHORONE IS SEPARATED FROM RESULTANT PRODUCTS BY DISTILLATION., Produced by the condensation of acetone in the liquid phase at ca. 200 °C and 3.6 Mpa in the presence of an aqueous potassium hydroxide solution (ca. 1%). The process steps condensation, separation of unreacted acetone, and hydrolysis of byproducts can be carried out in a single reactor. Reaction in the gas phase at 350 °C over calcium-aluminum oxide has also been reported., Review of preparation and purification: G.S. Salvapati, M. Janardanarao, J. Sci. Ind. Res. 42, 261-267 (1983)., IFRA Fragrance Standards: Isophorone, 2-Cyclohexen-1-one, 5, 5-trimethyl-, Isoacetophorone, 5-Trimethyl-2-cyclohexen-1-one, IFRA_STD_154.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard, INSUFFICIENT DATA, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Isophorone as such should not be used as fragrance ingredient., Natural extracts containing Isophorone should not be used as substitutes for this substance., On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils and extracts), exposure to this substance from the use of these oils and extracts is not significant and the use of these oils is authorized as long as the level of Isophorone in the finished product does not exceed 0.0013%., Impurities: It usually contains 1-3% of the isomeric beta-isophorone (3, 5-trimethyl-3-cyclohexen-1-one)., COMMERCIAL ISOPHORONE USUALLY CONTAINS SOME UNCONJUGATED ISOMER (UP TO 5%) AND SMALL AMOUNTS (<1%) OF XYLITONE, Beta-isophorone 2-4%, mesitylene (1, 5-trimethylbenzene) trace, mesityl oxide (2-methyl-2 pentene-4-one) trace, phorone (2, 6-dimethyl-2, 5-heptadiene-4-one) trace, isoxylitones trace, water trace., Formulations, Preparations: Purity: 98.0% by wt., min., U.S. Production: 2023: 10, 000, 000 - <50, 000 lb, 2022: 10, 2021: 10, 2020: 10, (1972) GREATER THAN 4.54X10+5 G, (1976) GREATER THAN 2.27X10+6 G, Worldwide production capacity for isophorone currently stands at ca. 50, 000 tons annually., U.S. Imports: (1984) 9.81X10+8 g, (1986) 7.44X10+5 lb, General Manufacturing Information: Printing Ink Manufacturing, All Other Chemical Product and Preparation Manufacturing, Adhesive Manufacturing, Paint and Coating Manufacturing, Plastics Material and Resin Manufacturing, Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing, 5-trimethyl-: ACTIVE, It is the most powerful solvent for nitrocellulose and "Vinylite" resins. |
Documented applications: Uses: Isophorone is used mainly as a solvent for concentrated vinyl chloride, acetate-based coating systems for metal cans, other metal paints, nitrocellulose finishes, and printing inks for plastics. Isophorone is an intermediate in the synthesis of 3, 5-xylenol, 3, 5-trimethylcyclohexanol, and plant growth retardants., Used as a solvent for coatings, especially vinyl resins applied by roller, also used as a chemical intermediate and a solvent for other materials, [ACGIH], Painting (Solvents) [Category: Paint], For Isophorone (USEPA, OPP Pesticide Code: 047401) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., SOLVENT FOR LACQUERS & PLASTICS, SOLVENT FOR MANY OILS, FATS, GUMS, RESINS, NITROCELLULOSE, & VINYL-RESIN COPOLYMERS, CHEM INT FOR 3, 5-TRIMETHYLCYCLOHEXANOL, & 3, 5-XYLENOL, SPECIALTY SOLVENT, For more Uses (Complete) data for ISOPHORONE (9 total), please visit the HSDB record page., Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Industry Uses: Other, Solvent, Adhesion, cohesion promoter, Intermediate, Stabilizing agent, Not Known or Reasonably Ascertainable, Consumer Uses: Not Known or Reasonably Ascertainable, Methods of Manufacturing: ACETONE ... IS PASSED OVER CALCIUM OXIDE, HYDROXIDE OR CARBIDE OR THEIR MIXT AT 350 °C AND ATMOSPHERIC PRESSURE, OR IT IS HEATED @ 200-250 °C UNDER PRESSURE. ISOPHORONE IS SEPARATED FROM RESULTANT PRODUCTS BY DISTILLATION., Produced by the condensation of acetone in the liquid phase at ca. 200 °C and 3.6 Mpa in the presence of an aqueous potassium hydroxide solution (ca. 1%). The process steps condensation, separation of unreacted acetone, and hydrolysis of byproducts can be carried out in a single reactor. Reaction in the gas phase at 350 °C over calcium-aluminum oxide has also been reported., Review of preparation and purification: G.S. Salvapati, M. Janardanarao, J. Sci. Ind. Res. 42, 261-267 (1983)., IFRA Fragrance Standards: Isophorone, 2-Cyclohexen-1-one, 5, 5-trimethyl-, Isoacetophorone, 5-Trimethyl-2-cyclohexen-1-one, IFRA_STD_154.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard, INSUFFICIENT DATA, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Isophorone as such should not be used as fragrance ingredient., Natural extracts containing Isophorone should not be used as substitutes for this substance., On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils and extracts), exposure to this substance from the use of these oils and extracts is not significant and the use of these oils is authorized as long as the level of Isophorone in the finished product does not exceed 0.0013%., Impurities: It usually contains 1-3% of the isomeric beta-isophorone (3, 5-trimethyl-3-cyclohexen-1-one)., COMMERCIAL ISOPHORONE USUALLY CONTAINS SOME UNCONJUGATED ISOMER (UP TO 5%) AND SMALL AMOUNTS (<1%) OF XYLITONE, Beta-isophorone 2-4%, mesitylene (1, 5-trimethylbenzene) trace, mesityl oxide (2-methyl-2 pentene-4-one) trace, phorone (2, 6-dimethyl-2, 5-heptadiene-4-one) trace, isoxylitones trace, water trace., Formulations, Preparations: Purity: 98.0% by wt., min., U.S. Production: 2023: 10, 000, 000 - <50, 000 lb, 2022: 10, 2021: 10, 2020: 10, (1972) GREATER THAN 4.54X10+5 G, (1976) GREATER THAN 2.27X10+6 G, Worldwide production capacity for isophorone currently stands at ca. 50, 000 tons annually., U.S. Imports: (1984) 9.81X10+8 g, (1986) 7.44X10+5 lb, General Manufacturing Information: Printing Ink Manufacturing, All Other Chemical Product and Preparation Manufacturing, Adhesive Manufacturing, Paint and Coating Manufacturing, Plastics Material and Resin Manufacturing, Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing, 5-trimethyl-: ACTIVE, It is the most powerful solvent for nitrocellulose and "Vinylite" resins..
Isophorone is a chemical compound with CAS registry number 78-59-1 and molecular formula C9H14O (molecular weight 138.10 g/mol).
CAS number: 78-59-1
Its molecular formula C9H14O comprises 9 C, 14 H, 1 O atoms.
Also known as: Isophorone · 异佛尔酮
The CAS registry number of Isophorone is 78-59-1.
Molecular formula C9H14O, molecular weight 138.10 g/mol.
It is also registered under: Isophorone, 异佛尔酮.
Recorded applications: Uses: Isophorone is used mainly as a solvent for concentrated vinyl chloride, acetate-based coating systems for metal cans, other metal paints, nitrocellulose finishes, and printing inks for plastics. Isophorone is an intermediate in the synthesis of 3, 5-xylenol, 3, 5-trimethylcyclohexanol, and plant growth retardants., Used as a solvent for coatings, especially vinyl resins applied by roller, also used as a chemical intermediate and a solvent for other materials, [ACGIH], Painting (Solvents) [Category: Paint], For Isophorone (USEPA, OPP Pesticide Code: 047401) there are 0 labels match., SRP: Not registered for current use in the U.S., but approved pesticide uses may change periodically and so federal, state and local authorities must be consulted for currently approved uses., SOLVENT FOR LACQUERS & PLASTICS, SOLVENT FOR MANY OILS, FATS, GUMS, RESINS, NITROCELLULOSE, & VINYL-RESIN COPOLYMERS, CHEM INT FOR 3, 5-TRIMETHYLCYCLOHEXANOL, & 3, 5-XYLENOL, SPECIALTY SOLVENT, For more Uses (Complete) data for ISOPHORONE (9 total), please visit the HSDB record page., Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Industry Uses: Other, Solvent, Adhesion, cohesion promoter, Intermediate, Stabilizing agent, Not Known or Reasonably Ascertainable, Consumer Uses: Not Known or Reasonably Ascertainable, Methods of Manufacturing: ACETONE ... IS PASSED OVER CALCIUM OXIDE, HYDROXIDE OR CARBIDE OR THEIR MIXT AT 350 °C AND ATMOSPHERIC PRESSURE, OR IT IS HEATED @ 200-250 °C UNDER PRESSURE. ISOPHORONE IS SEPARATED FROM RESULTANT PRODUCTS BY DISTILLATION., Produced by the condensation of acetone in the liquid phase at ca. 200 °C and 3.6 Mpa in the presence of an aqueous potassium hydroxide solution (ca. 1%). The process steps condensation, separation of unreacted acetone, and hydrolysis of byproducts can be carried out in a single reactor. Reaction in the gas phase at 350 °C over calcium-aluminum oxide has also been reported., Review of preparation and purification: G.S. Salvapati, M. Janardanarao, J. Sci. Ind. Res. 42, 261-267 (1983)., IFRA Fragrance Standards: Isophorone, 2-Cyclohexen-1-one, 5, 5-trimethyl-, Isoacetophorone, 5-Trimethyl-2-cyclohexen-1-one, IFRA_STD_154.pdf, 49, IFRA 51st Amendment - Guidance for the use of IFRA Standards, Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard, INSUFFICIENT DATA, Due to the possible ingestion of small amounts of fragrance ingredients from their use in products in Categories 1 and 6, materials must not only comply with IFRA Standards but must also be recognized as safe as a flavoring ingredient as defined by the IOFI Code of Practice (www.iofi.org). For more details see chapter 1 of the Guidance for the use of IFRA Standards., Isophorone as such should not be used as fragrance ingredient., Natural extracts containing Isophorone should not be used as substitutes for this substance., On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils and extracts), exposure to this substance from the use of these oils and extracts is not significant and the use of these oils is authorized as long as the level of Isophorone in the finished product does not exceed 0.0013%., Impurities: It usually contains 1-3% of the isomeric beta-isophorone (3, 5-trimethyl-3-cyclohexen-1-one)., COMMERCIAL ISOPHORONE USUALLY CONTAINS SOME UNCONJUGATED ISOMER (UP TO 5%) AND SMALL AMOUNTS (<1%) OF XYLITONE, Beta-isophorone 2-4%, mesitylene (1, 5-trimethylbenzene) trace, mesityl oxide (2-methyl-2 pentene-4-one) trace, phorone (2, 6-dimethyl-2, 5-heptadiene-4-one) trace, isoxylitones trace, water trace., Formulations, Preparations: Purity: 98.0% by wt., min., U.S. Production: 2023: 10, 000, 000 - <50, 000 lb, 2022: 10, 2021: 10, 2020: 10, (1972) GREATER THAN 4.54X10+5 G, (1976) GREATER THAN 2.27X10+6 G, Worldwide production capacity for isophorone currently stands at ca. 50, 000 tons annually., U.S. Imports: (1984) 9.81X10+8 g, (1986) 7.44X10+5 lb, General Manufacturing Information: Printing Ink Manufacturing, All Other Chemical Product and Preparation Manufacturing, Adhesive Manufacturing, Paint and Coating Manufacturing, Plastics Material and Resin Manufacturing, Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing, 5-trimethyl-: ACTIVE, It is the most powerful solvent for nitrocellulose and "Vinylite" resins..
Independent reference data for Isophorone (CAS 78-59-1), compiled from public chemistry databases.
| CAS 号 | 78-59-1 |
|---|---|
| PubChem CID | 6544 |
| 分子式 | C9H14O |
| 分子量 | 138.10 g/mol |
| IUPAC 名称 | 3,5,5-trimethylcyclohex-2-en-1-one |
| InChIKey | HJOVHMDZYOCNQW-UHFFFAOYSA-N |
| UNII（FDA） | 2BR99VR6WA |
| ChEBI 编号 | CHEBI:34800 |
| FEMA 编号 | 3553 |
| JECFA 编号 | 1112 |
| Molecular Weight | 138.21 |
|---|---|
| XLogP3 | 1.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 138.104465066 |
| Monoisotopic Mass | 138.104465066 |
| Topological Polar Surface Area | 17.1 |
| Heavy Atom Count | 10 |
| Boiling Point | 419.4 °F at 760 mmHg (NTP, 1992) |
|---|---|
| Boiling Point | 215.32 °C |
| Boiling Point | 213.00 to 215.00 °C. @ 760.00 mm Hg |
| Boiling Point | 215 °C |
| Boiling Point | 213-215 °C |
| Boiling Point | 419.4 °F |
| Boiling Point | 215.2 °C @760 [mm Hg] |
| Boiling Point | 419 °F |
| Melting Point | 18 °F (NTP, 1992) |
| Melting Point | -8.1 °C |
ISOPHORONE; 78-59-1; Isoacetophorone; 3,5,5-Trimethylcyclohex-2-en-1-one; 3,5,5-Trimethyl-2-cyclohexen-1-one; Isoforone; Isoforon; Isooctopherone; Izoforon; alpha-Isophorone; Isophoron; 2-Cyclohexen-1-one, 3,5,5-trimethyl-; 1,1,3-Trimethyl-3-cyclohexene-5-one; 3,5,5-Trimethyl-2-cyclohexenone; NCI-C55618; FEMA No. 3553
| 法规与食品接触 | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FDA 21 CFR 中列出的食品接触物质清单：FCS Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Cedarwood, Spice |
|---|---|
| GHS 通报统计 | 0.1% (1 / 2220) |
| GHS 通报统计 | 0.1% (1 / 2220) |
|---|---|
| 已通报的危害声明 | H302, H312, H319, H335, H351, H227, H320, H336 |
异佛尔酮 的 CAS 号为 78-59-1，分子式 C9H14O，分子量 138.10 g/mol。 UNII 2BR99VR6WA; ChEBI 34800; InChIKey HJOVHMDZYOCNQW-UHFFFAOYSA-N. Boiling Point: 419.4 °F at 760 mmHg (NTP, 1992); Boiling Point: 215.32 °C; Boiling Point: 213.00 to 215.00 °C. @ 760.00 mm Hg.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 异佛尔酮