异硫氰酸烯丙酯（CAS 57-06-7）：分子式 C4H5NS、分子量 99.16。
| CAS号 | 57-06-7 |
|---|---|
| 分子式 | C4H5NS |
| 分子量 | 99.16 |
| 熔点 | -112 °F (NTP, 1992) |
| 沸点 | 304 °F at 760 mmHg (NTP, 1992) |
| LogP | 2.4 |
| 应用领域 | Uses: Used to make flavors and war gases、Used medically as a counterirritant、[ChemIDplus] Used as a fungicide、insecticide fumigant、and a repellent for cats and dogs、Also used in some model airplane cements to deter glue sniffers and externally as a rubefacient、[HSDB] Generally recognized as safe by the FDA as a food additive、Used as an ethanol denaturant、[AIHA]、Photographic Processing [Category: Other]、For allyl isothiocyanate (USEPA、OPP Pesticide Code: 004901) ACTIVE products with label matches.、SRP: Registered for 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.、Fumigant、ointments、and mustard plasters.、Table: Reported uses (ppm): (FEMA、1994) [Table#1725]、Manufacture flavors、war gas、For more Uses (Complete) data for ALLYL ISOTHIOCYANATE (6 total)、please visit the HSDB record page.、Synthetic allyl isothiocyanate is used as an insecticide、bacteriocide、and nematocide、and is used in certain cases for crop protection. (L194)、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Intermediate、Household Products: Information on 3 consumer products that contain Mustard oil in the following categories is provided:、• Hobby、Craft、Methods of Manufacturing: REACTION OF ALLYL AMINE AND CARBON DISULFIDE IN THE PRESENCE OF MERCURIC CHLORIDE、By distillation of sodium thiocyanate and allyl chloride.、Isolated from Brassica nigra (L.) Koch、Cruciferae (black mustard seed)、or prepared from allyl iodide & potassium thiocyanate、Prepared by reaction of allyl bromide with ammonium thiocyanate followed by thermal rearrangement.、... Can be prepared by reacting allyl chloride with alkaline-earth or alkali isothiocyanates.、IFRA Fragrance Standards: Allyl isothiocyanate、Allyl isosulfocyanate、Allyl thiocarbonimide、1-Propenal、3-isothiocyanato-、2-Propenyl isothiocyanate、AITC、IFRA_STD_107.pdf、49、IFRA 51st Amendment - Guidance for the use of IFRA Standards、Prohibition: This material should not be used as a fragrance ingredient、INSUFFICIENT DATA、This material should not be used as a fragrance ingredient.、Impurities: In 1972、a food grade was available with the following specifications: 93% min purity、arsenic、0.0003% max、lead、0.001% max. It is also required to pass a test for phenol content、Formulations、Preparations: Outdoor Animal Repellant (Woodstream Corporation)、Allyl isothiocyanate 0.2160%、Capsaicin (in oleoresin of capsicum) 0.0420%.、Insect Control Concentrate (Champon Millennium Chemicals、Inc)、Allyl isothiocyanate 3.7%、Capsaicin (in oleoresin of capsicum) 0.42%.、Scent-Off Aroma Pouches (Baker's &18 Corporation)、Allyl isothiocyanate 0.2000%、Oil of cintronella 1.2000%、Oil of lemongrass 2.000%、Oil of orange 0.0200%、Methyl salicylate 0.0200%、Bergamont oil 0.1100%、alpha-Ionone 0.0100、Geraniol 0.0400%.、Scent-Off Pellets (Baker's &18 Corporation)、For more Formulations、Preparations (Complete) data for ALLYL ISOTHIOCYANATE (7 total)、U.S. Production: 2023: 50、000 - <250、000 lb、2022: <50、2021: 50、2020: <50、(1972) PROBABLY GREATER THAN 4.54X10+5 G、(1976) PROBABLY GREATER THAN 4.54X10+5 GRAMS、Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#1724]、General Manufacturing Information: Mining (except Oil and Gas) and support activities、1-Propene、3-isothiocyanato-: ACTIVE、The seed of sinapsis nigra contains the glycoside、sinigrin、which、in the presence of the enzyme myrosin、decomposes to yield allyl isothiocyanate (volatile oil of mustard)...、May have applications in packaged foods such as meat and meat products ... exhibits negligible goitrogenic activity |
登记用途：Uses: Used to make flavors and war gases、Used medically as a counterirritant、[ChemIDplus] Used as a fungicide、insecticide fumigant、and a repellent for cats and dogs、Also used in some model airplane cements to deter glue sniffers and externally as a rubefacient、[HSDB] Generally recognized as safe by the FDA as a food additive、Used as an ethanol denaturant、[AIHA]、Photographic Processing [Category: Other]、For allyl isothiocyanate (USEPA、OPP Pesticide Code: 004901) ACTIVE products with label matches.、SRP: Registered for 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.、Fumigant、ointments、and mustard plasters.、Table: Reported uses (ppm): (FEMA、1994) [Table#1725]、Manufacture flavors、war gas、For more Uses (Complete) data for ALLYL ISOTHIOCYANATE (6 total)、please visit the HSDB record page.、Synthetic allyl isothiocyanate is used as an insecticide、bacteriocide、and nematocide、and is used in certain cases for crop protection. (L194)、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Intermediate、Household Products: Information on 3 consumer products that contain Mustard oil in the following categories is provided:、• Hobby、Craft、Methods of Manufacturing: REACTION OF ALLYL AMINE AND CARBON DISULFIDE IN THE PRESENCE OF MERCURIC CHLORIDE、By distillation of sodium thiocyanate and allyl chloride.、Isolated from Brassica nigra (L.) Koch、Cruciferae (black mustard seed)、or prepared from allyl iodide & potassium thiocyanate、Prepared by reaction of allyl bromide with ammonium thiocyanate followed by thermal rearrangement.、... Can be prepared by reacting allyl chloride with alkaline-earth or alkali isothiocyanates.、IFRA Fragrance Standards: Allyl isothiocyanate、Allyl isosulfocyanate、Allyl thiocarbonimide、1-Propenal、3-isothiocyanato-、2-Propenyl isothiocyanate、AITC、IFRA_STD_107.pdf、49、IFRA 51st Amendment - Guidance for the use of IFRA Standards、Prohibition: This material should not be used as a fragrance ingredient、INSUFFICIENT DATA、This material should not be used as a fragrance ingredient.、Impurities: In 1972、a food grade was available with the following specifications: 93% min purity、arsenic、0.0003% max、lead、0.001% max. It is also required to pass a test for phenol content、Formulations、Preparations: Outdoor Animal Repellant (Woodstream Corporation)、Allyl isothiocyanate 0.2160%、Capsaicin (in oleoresin of capsicum) 0.0420%.、Insect Control Concentrate (Champon Millennium Chemicals、Inc)、Allyl isothiocyanate 3.7%、Capsaicin (in oleoresin of capsicum) 0.42%.、Scent-Off Aroma Pouches (Baker's &18 Corporation)、Allyl isothiocyanate 0.2000%、Oil of cintronella 1.2000%、Oil of lemongrass 2.000%、Oil of orange 0.0200%、Methyl salicylate 0.0200%、Bergamont oil 0.1100%、alpha-Ionone 0.0100、Geraniol 0.0400%.、Scent-Off Pellets (Baker's &18 Corporation)、For more Formulations、Preparations (Complete) data for ALLYL ISOTHIOCYANATE (7 total)、U.S. Production: 2023: 50、000 - <250、000 lb、2022: <50、2021: 50、2020: <50、(1972) PROBABLY GREATER THAN 4.54X10+5 G、(1976) PROBABLY GREATER THAN 4.54X10+5 GRAMS、Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#1724]、General Manufacturing Information: Mining (except Oil and Gas) and support activities、1-Propene、3-isothiocyanato-: ACTIVE、The seed of sinapsis nigra contains the glycoside、sinigrin、which、in the presence of the enzyme myrosin、decomposes to yield allyl isothiocyanate (volatile oil of mustard)...、May have applications in packaged foods such as meat and meat products ... exhibits negligible goitrogenic activity。
异硫氰酸烯丙酯 是一种化工化合物，登记 CAS 号为 57-06-7，分子式 C4H5NS（分子量 99.16）。
登记 CAS 号：57-06-7
其分子式 C4H5NS 由 4 个碳、5 个氢、1 个氮、1 个硫 组成。
别名/同义词：异硫氰酸烯丙酯 · Allyl isothiocyanate
异硫氰酸烯丙酯 的 CAS 登记号为 57-06-7。
分子式 C4H5NS，分子量 99.16。
别名/同义词：异硫氰酸烯丙酯、Allyl isothiocyanate。
登记用途：Uses: Used to make flavors and war gases、Used medically as a counterirritant、[ChemIDplus] Used as a fungicide、insecticide fumigant、and a repellent for cats and dogs、Also used in some model airplane cements to deter glue sniffers and externally as a rubefacient、[HSDB] Generally recognized as safe by the FDA as a food additive、Used as an ethanol denaturant、[AIHA]、Photographic Processing [Category: Other]、For allyl isothiocyanate (USEPA、OPP Pesticide Code: 004901) ACTIVE products with label matches.、SRP: Registered for 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.、Fumigant、ointments、and mustard plasters.、Table: Reported uses (ppm): (FEMA、1994) [Table#1725]、Manufacture flavors、war gas、For more Uses (Complete) data for ALLYL ISOTHIOCYANATE (6 total)、please visit the HSDB record page.、Synthetic allyl isothiocyanate is used as an insecticide、bacteriocide、and nematocide、and is used in certain cases for crop protection. (L194)、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Industry Uses: Intermediate、Household Products: Information on 3 consumer products that contain Mustard oil in the following categories is provided:、• Hobby、Craft、Methods of Manufacturing: REACTION OF ALLYL AMINE AND CARBON DISULFIDE IN THE PRESENCE OF MERCURIC CHLORIDE、By distillation of sodium thiocyanate and allyl chloride.、Isolated from Brassica nigra (L.) Koch、Cruciferae (black mustard seed)、or prepared from allyl iodide & potassium thiocyanate、Prepared by reaction of allyl bromide with ammonium thiocyanate followed by thermal rearrangement.、... Can be prepared by reacting allyl chloride with alkaline-earth or alkali isothiocyanates.、IFRA Fragrance Standards: Allyl isothiocyanate、Allyl isosulfocyanate、Allyl thiocarbonimide、1-Propenal、3-isothiocyanato-、2-Propenyl isothiocyanate、AITC、IFRA_STD_107.pdf、49、IFRA 51st Amendment - Guidance for the use of IFRA Standards、Prohibition: This material should not be used as a fragrance ingredient、INSUFFICIENT DATA、This material should not be used as a fragrance ingredient.、Impurities: In 1972、a food grade was available with the following specifications: 93% min purity、arsenic、0.0003% max、lead、0.001% max. It is also required to pass a test for phenol content、Formulations、Preparations: Outdoor Animal Repellant (Woodstream Corporation)、Allyl isothiocyanate 0.2160%、Capsaicin (in oleoresin of capsicum) 0.0420%.、Insect Control Concentrate (Champon Millennium Chemicals、Inc)、Allyl isothiocyanate 3.7%、Capsaicin (in oleoresin of capsicum) 0.42%.、Scent-Off Aroma Pouches (Baker's &18 Corporation)、Allyl isothiocyanate 0.2000%、Oil of cintronella 1.2000%、Oil of lemongrass 2.000%、Oil of orange 0.0200%、Methyl salicylate 0.0200%、Bergamont oil 0.1100%、alpha-Ionone 0.0100、Geraniol 0.0400%.、Scent-Off Pellets (Baker's &18 Corporation)、For more Formulations、Preparations (Complete) data for ALLYL ISOTHIOCYANATE (7 total)、U.S. Production: 2023: 50、000 - <250、000 lb、2022: <50、2021: 50、2020: <50、(1972) PROBABLY GREATER THAN 4.54X10+5 G、(1976) PROBABLY GREATER THAN 4.54X10+5 GRAMS、Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#1724]、General Manufacturing Information: Mining (except Oil and Gas) and support activities、1-Propene、3-isothiocyanato-: ACTIVE、The seed of sinapsis nigra contains the glycoside、sinigrin、which、in the presence of the enzyme myrosin、decomposes to yield allyl isothiocyanate (volatile oil of mustard)...、May have applications in packaged foods such as meat and meat products ... exhibits negligible goitrogenic activity。
异硫氰酸烯丙酯（CAS 57-06-7）的独立参考数据，整理自公开化学数据库。
| CAS 号 | 57-06-7 |
|---|---|
| PubChem CID | 5971 |
| 分子式 | C4H5NS |
| 分子量 | 99.01 g/mol |
| IUPAC 名称 | 3-isothiocyanatoprop-1-ene |
| InChIKey | ZOJBYZNEUISWFT-UHFFFAOYSA-N |
| UNII（FDA） | BN34FX42G3 |
| ChEBI 编号 | CHEBI:73224 |
| FEMA 编号 | 2034 |
| JECFA 编号 | 1560 |
| Molecular Weight | 99.16 |
|---|---|
| XLogP3 | 2.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 99.01427034 |
| Monoisotopic Mass | 99.01427034 |
| Topological Polar Surface Area | 44.5 |
| Heavy Atom Count | 6 |
| Boiling Point | 304 °F at 760 mmHg (NTP, 1992) |
|---|---|
| Boiling Point | 152 °C |
| Boiling Point | 150.00 to 152.00 °C. @ 760.00 mm Hg |
| Boiling Point | 148-154 °C |
| Boiling Point | 150-151 °C |
| Boiling Point | 150.7 °C @760 [mm Hg] |
| Melting Point | -112 °F (NTP, 1992) |
| Melting Point | -80 °C |
| Melting Point | -102.5 °C |
| Flash Point | 115 °F (NTP, 1992) |
ALLYL ISOTHIOCYANATE; 57-06-7; 3-isothiocyanatoprop-1-ene; AITC; Redskin; Allylsenfoel; Allylsenevol; Oleum sinapis; Allyl isosulfocyanate; Allylsevenolum; Senfoel; 3-Isothiocyanato-1-propene; 2-Propenyl isothiocyanate; Allyspol; Carbospol; 1-Propene, 3-isothiocyanato-
| 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 Garlic, Pungent, Sulfur Volatile oil of mustard |
|---|---|
| GHS 通报统计 | 0.3% (5 / 1488) |
| GHS 通报统计 | 0.3% (5 / 1488) |
|---|---|
| 已通报的危害声明 | H226 (98.6%), H301 (97.4%), H310 (97.2%), H315 (95%), H319 (97.1%), H330 (95.4%), H400 (99.4%), H410 (99.3%) |
异硫氰酸烯丙酯 的 CAS 号为 57-06-7，分子式 C4H5NS，分子量 99.01 g/mol。 UNII BN34FX42G3; ChEBI 73224; InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N. Boiling Point: 304 °F at 760 mmHg (NTP, 1992); Boiling Point: 152 °C; Boiling Point: 150.00 to 152.00 °C. @ 760.00 mm Hg.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Allyl isothiocyanate