Isovaleric acid (CAS 503-74-2) — formula C5H10O2, molecular weight 102.07 g/mol; category organic chemicals.
| CAS Number | 503-74-2 |
|---|---|
| Molecular Formula | C5H10O2 |
| Molecular Weight | 102.07 g/mol |
| Melting Point | -29.3 |
| Boiling Point | 176.5 |
| LogP | 1.2 |
| Applications | Uses: Found in hop oil, tobacco, and other plants, [Merck Index] Used as a fragrance and flavor and to make fungicides, rodenticides, sedatives, narcotics, and other drugs, [HSDB] Used to make esters for solvents, softeners, and perfumes, [CHEMINFO], FRAGRANCE INGREDIENT IN PERFUMES, FLAVOR INGREDIENT IN PERFUMES, NON-ALC BEVERAGES, FOODS, CHEM INT FOR SEDATIVES, Medicine, perfume., In sedative manufacture., Used to make fungicides, and other drugs., Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Intermediate, Methods of Manufacturing: CALDWELL, US PATENT 2, 484, 486 (1949 TO KODAK), GUSTAK, SAJKO, ARKIV KEMI 24, 11 (1952), CA 49, 163E (1955), L'VOV ET AL, ZH PRIKL KIM 35, 700 (1962)., With other valeric acids, by distillation from valerian, by oxidation of isoamyl alcohol., Oxidation of isovaleradehyde., U.S. Production: 2023: <50, 000 lb, 2022: <50, 2021: <50, 2020: <50, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Butanoic acid, 3-methyl-: ACTIVE, "VALERIC" ACID OF COMMERCE IS ISOVALERIC ACID., OF THE 3 POSSIBLE ISOMERS OF N-VALERIC ACID, ONLY ISOVALERIC ACID FINDS EXTENSIVE APPLICATION IN FLAVORING. ... REPORTED USES, IN, NON-ALCOHOLIC BEVERAGES: 1.2 PPM, ICE CREAMS, ICES: 14 PPM, CANDY: 12 PPM, BAKED GOODS: 5.5 PPM, CHEESE: 2.4 PPM. |
| Category | Organic Chemicals |
Documented applications: Uses: Found in hop oil, tobacco, and other plants, [Merck Index] Used as a fragrance and flavor and to make fungicides, rodenticides, sedatives, narcotics, and other drugs, [HSDB] Used to make esters for solvents, softeners, and perfumes, [CHEMINFO], FRAGRANCE INGREDIENT IN PERFUMES, FLAVOR INGREDIENT IN PERFUMES, NON-ALC BEVERAGES, FOODS, CHEM INT FOR SEDATIVES, Medicine, perfume., In sedative manufacture., Used to make fungicides, and other drugs., Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Intermediate, Methods of Manufacturing: CALDWELL, US PATENT 2, 484, 486 (1949 TO KODAK), GUSTAK, SAJKO, ARKIV KEMI 24, 11 (1952), CA 49, 163E (1955), L'VOV ET AL, ZH PRIKL KIM 35, 700 (1962)., With other valeric acids, by distillation from valerian, by oxidation of isoamyl alcohol., Oxidation of isovaleradehyde., U.S. Production: 2023: <50, 000 lb, 2022: <50, 2021: <50, 2020: <50, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Butanoic acid, 3-methyl-: ACTIVE, "VALERIC" ACID OF COMMERCE IS ISOVALERIC ACID., OF THE 3 POSSIBLE ISOMERS OF N-VALERIC ACID, ONLY ISOVALERIC ACID FINDS EXTENSIVE APPLICATION IN FLAVORING. ... REPORTED USES, IN, NON-ALCOHOLIC BEVERAGES: 1.2 PPM, ICE CREAMS, ICES: 14 PPM, CANDY: 12 PPM, BAKED GOODS: 5.5 PPM, CHEESE: 2.4 PPM..
Isovaleric acid is a carbon-based organic compound with CAS registry number 503-74-2 and molecular formula C5H10O2 (molecular weight 102.07 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 503-74-2
Its molecular formula C5H10O2 comprises 5 C, 10 H, 2 O atoms.
Also known as: Isovaleric acid · 异戊酸
Category: organic chemicals
The CAS registry number of Isovaleric acid is 503-74-2.
Molecular formula C5H10O2, molecular weight 102.07 g/mol.
It is also registered under: Isovaleric acid, 异戊酸.
Recorded applications: Uses: Found in hop oil, tobacco, and other plants, [Merck Index] Used as a fragrance and flavor and to make fungicides, rodenticides, sedatives, narcotics, and other drugs, [HSDB] Used to make esters for solvents, softeners, and perfumes, [CHEMINFO], FRAGRANCE INGREDIENT IN PERFUMES, FLAVOR INGREDIENT IN PERFUMES, NON-ALC BEVERAGES, FOODS, CHEM INT FOR SEDATIVES, Medicine, perfume., In sedative manufacture., Used to make fungicides, and other drugs., Use Classification: Fragrance Ingredients, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Industry Uses: Intermediate, Methods of Manufacturing: CALDWELL, US PATENT 2, 484, 486 (1949 TO KODAK), GUSTAK, SAJKO, ARKIV KEMI 24, 11 (1952), CA 49, 163E (1955), L'VOV ET AL, ZH PRIKL KIM 35, 700 (1962)., With other valeric acids, by distillation from valerian, by oxidation of isoamyl alcohol., Oxidation of isovaleradehyde., U.S. Production: 2023: <50, 000 lb, 2022: <50, 2021: <50, 2020: <50, General Manufacturing Information: All Other Basic Organic Chemical Manufacturing, Butanoic acid, 3-methyl-: ACTIVE, "VALERIC" ACID OF COMMERCE IS ISOVALERIC ACID., OF THE 3 POSSIBLE ISOMERS OF N-VALERIC ACID, ONLY ISOVALERIC ACID FINDS EXTENSIVE APPLICATION IN FLAVORING. ... REPORTED USES, IN, NON-ALCOHOLIC BEVERAGES: 1.2 PPM, ICE CREAMS, ICES: 14 PPM, CANDY: 12 PPM, BAKED GOODS: 5.5 PPM, CHEESE: 2.4 PPM..
Category: Organic Chemicals.
Independent reference data for Isovaleric acid (CAS 503-74-2), compiled from public chemistry databases.
| CAS 号 | 503-74-2 |
|---|---|
| PubChem CID | 10430 |
| 分子式 | C5H10O2 |
| 分子量 | 102.07 g/mol |
| IUPAC 名称 | 3-methylbutanoic acid |
| InChIKey | GWYFCOCPABKNJV-UHFFFAOYSA-N |
| UNII（FDA） | 1BR7X184L5 |
| ChEBI 编号 | CHEBI:28484 |
| FEMA 编号 | 3102 |
| JECFA 编号 | 259 |
| Molecular Weight | 102.13 |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 102.068079557 |
| Monoisotopic Mass | 102.068079557 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 7 |
| Boiling Point | 176.5 |
|---|---|
| Boiling Point | 176.5 °C @ 760 MM HG |
| Boiling Point | 175.00 to 177.00 °C. @ 760.00 mm Hg |
| Boiling Point | 175 °C |
| Melting Point | -29.3 |
| Melting Point | -29.3 °C |
| Flash Point | 70 °C |
| Solubility | 40700 |
| Solubility | In water, 4.07X10+4 mg/l at 20 °C |
| Solubility | 40.7 mg/mL |
ISOVALERIC ACID; 3-Methylbutanoic acid; 503-74-2; Isopentanoic acid; 3-Methylbutyric acid; Isopropylacetic acid; Delphinic acid; Butanoic acid, 3-methyl-; Isovalerianic acid; Isobutylformic acid; beta-Methylbutyric acid; 3-methyl-butanoic acid; Acetic acid, isopropyl-; Butyric acid, 3-methyl-; Kyselina isovalerova; Isobutyl formic acid
| 法规与食品接触 | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Cheese, Pungent No safety concern at current levels of intake when used as a flavouring agent |
|---|
| 已通报的危害声明 | H314 (100%), H318 (84.3%) |
|---|
异戊酸 的 CAS 号为 503-74-2，分子式 C5H10O2，分子量 102.07 g/mol。 UNII 1BR7X184L5; ChEBI 28484; InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-N. Boiling Point: 176.5; Boiling Point: 176.5 °C @ 760 MM HG; Boiling Point: 175.00 to 177.00 °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: 异戊酸