Allyl isovalerate（CAS 2835-39-4）：分子式 C8H14O2、分子量 142.10 g/mol。
| CAS号 | 2835-39-4 |
|---|---|
| 分子式 | C8H14O2 |
| 分子量 | 142.10 g/mol |
| 沸点 | 306.1 °F at 729 mmHg (NTP, 1992) |
| LogP | 2 |
| 应用领域 | Uses: Used as a fragrance in creams and lotions and as a flavoring agent、[HSDB]、FRAGRANCE、EG、IN CREAMS & LOTIONS、FLAVORING AGENT IN FOODS、BAKED GOODS、Allyl isovalerate has been used since the 1950s as a raw material for fragrances in cosmetics、lotions and perfumes and in certain food products、although it is not known whether it is currently used in this way (L1276).、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Methods of Manufacturing: DIRECT ESTERIFICATION OF ALLYL ALCOHOL WITH ISOVALERIC ACID UNDER AZEOTROPIC CONDITIONS、SYNTH BY DIRECT ESTERIFICATION IN PRESENCE OF BENZENE.、U.S. Production: (1977) PROBABLY GREATER THAN 4.54X10+5 GRAMS、(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS、U.S. Imports: (1977) No Data、(1979) No Data、U.S. Exports: (1977) No Data、General Manufacturing Information: Butanoic acid、3-methyl-、2-propen-1-yl ester: ACTIVE、REPORTED USES: NON-ALCOHOLIC BEVERAGES 8.6 PPM、ICE CREAM、ICES、ETC 18 PPM、CANDY 22 PPM、BAKED GOODS 15-48 PPM、GELATINS & PUDDINGS 1.0 PPM.、FLAVOR USEFUL IN: APPLE、CHERRY FRUIT BLENDS、FEMA NUMBER 2045 |
登记用途：Uses: Used as a fragrance in creams and lotions and as a flavoring agent、[HSDB]、FRAGRANCE、EG、IN CREAMS & LOTIONS、FLAVORING AGENT IN FOODS、BAKED GOODS、Allyl isovalerate has been used since the 1950s as a raw material for fragrances in cosmetics、lotions and perfumes and in certain food products、although it is not known whether it is currently used in this way (L1276).、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Methods of Manufacturing: DIRECT ESTERIFICATION OF ALLYL ALCOHOL WITH ISOVALERIC ACID UNDER AZEOTROPIC CONDITIONS、SYNTH BY DIRECT ESTERIFICATION IN PRESENCE OF BENZENE.、U.S. Production: (1977) PROBABLY GREATER THAN 4.54X10+5 GRAMS、(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS、U.S. Imports: (1977) No Data、(1979) No Data、U.S. Exports: (1977) No Data、General Manufacturing Information: Butanoic acid、3-methyl-、2-propen-1-yl ester: ACTIVE、REPORTED USES: NON-ALCOHOLIC BEVERAGES 8.6 PPM、ICE CREAM、ICES、ETC 18 PPM、CANDY 22 PPM、BAKED GOODS 15-48 PPM、GELATINS & PUDDINGS 1.0 PPM.、FLAVOR USEFUL IN: APPLE、CHERRY FRUIT BLENDS、FEMA NUMBER 2045。
Allyl isovalerate 是一种化工化合物，登记 CAS 号为 2835-39-4，分子式 C8H14O2（分子量 142.10 g/mol）。
登记 CAS 号：2835-39-4
其分子式 C8H14O2 由 8 个碳、14 个氢、2 个氧 组成。
别名/同义词：Allyl isovalerate · Allylisovalerate
Allyl isovalerate 的 CAS 登记号为 2835-39-4。
分子式 C8H14O2，分子量 142.10 g/mol。
别名/同义词：Allyl isovalerate、Allylisovalerate。
登记用途：Uses: Used as a fragrance in creams and lotions and as a flavoring agent、[HSDB]、FRAGRANCE、EG、IN CREAMS & LOTIONS、FLAVORING AGENT IN FOODS、BAKED GOODS、Allyl isovalerate has been used since the 1950s as a raw material for fragrances in cosmetics、lotions and perfumes and in certain food products、although it is not known whether it is currently used in this way (L1276).、Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Methods of Manufacturing: DIRECT ESTERIFICATION OF ALLYL ALCOHOL WITH ISOVALERIC ACID UNDER AZEOTROPIC CONDITIONS、SYNTH BY DIRECT ESTERIFICATION IN PRESENCE OF BENZENE.、U.S. Production: (1977) PROBABLY GREATER THAN 4.54X10+5 GRAMS、(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS、U.S. Imports: (1977) No Data、(1979) No Data、U.S. Exports: (1977) No Data、General Manufacturing Information: Butanoic acid、3-methyl-、2-propen-1-yl ester: ACTIVE、REPORTED USES: NON-ALCOHOLIC BEVERAGES 8.6 PPM、ICE CREAM、ICES、ETC 18 PPM、CANDY 22 PPM、BAKED GOODS 15-48 PPM、GELATINS & PUDDINGS 1.0 PPM.、FLAVOR USEFUL IN: APPLE、CHERRY FRUIT BLENDS、FEMA NUMBER 2045。
Allyl isovalerate（CAS 2835-39-4）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 2835-39-4 |
|---|---|
| PubChem CID | 17816 |
| Molecular formula | C8H14O2 |
| Molecular weight | 142.10 g/mol |
| IUPAC name | prop-2-enyl 3-methylbutanoate |
| InChIKey | HOMAGVUCNZNWBC-UHFFFAOYSA-N |
| UNII (FDA) | 3551Z86V7T |
| ChEBI ID | CHEBI:82380 |
| FEMA number | 2045 |
| JECFA number | 7 |
| Molecular Weight | 142.20 |
|---|---|
| XLogP3 | 2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 142.099379685 |
| Monoisotopic Mass | 142.099379685 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 10 |
| Boiling Point | 306.1 °F at 729 mmHg (NTP, 1992) |
|---|---|
| Boiling Point | 89-90 °C |
| Boiling Point | 161.00 °C. @ 760.00 mm Hg |
| Boiling Point | 155 °C |
| Flash Point | 103.5 °F (NTP, 1992) |
| Flash Point | 40 °C |
| Density | 0.879-0.884 |
| Vapor Pressure | 13.0 [mmHg] |
| Refractive Index | 1.413-1.418 |
ALLYL ISOVALERATE; 2835-39-4; Allyl isopentanoate; Allyl isovalerianate; Isovaleric acid, allyl ester; 2-Propenyl 3-methylbutanoate; 2-Propenyl isovalerate; Allyl 3-methylbutyrate; Butanoic acid, 3-methyl-, 2-propenyl ester; 2-Propenyl isopentanoate; prop-2-en-1-yl 3-methylbutanoate; FEMA No. 2045; 3-Methylbutyric acid, allyl ester; NCI-C54717; Butyric acid, 3-methyl-, allyl ester; 3-Methylbutanoic acid, 2-propenyl ester
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit JECFA ADI: 0-0.12 mg/kg bw (1990) |
|---|
| Reported hazard statements | H226 (100%), H301 (100%), H311 (100%) |
|---|
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Allyl isovalerate is identified by CAS 2835-39-4, molecular formula C8H14O2 and molecular weight 142.10 g/mol. UNII 3551Z86V7T; ChEBI 82380; InChIKey HOMAGVUCNZNWBC-UHFFFAOYSA-N. Boiling Point: 306.1 °F at 729 mmHg (NTP, 1992); Boiling Point: 89-90 °C; Boiling Point: 161.00 °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 isovalerate