Allyl isovalerate (CAS 2835-39-4) — formula C8H14O2, molecular weight 142.10 g/mol.
Documented applications: 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 is a chemical compound with CAS registry number 2835-39-4 and molecular formula C8H14O2 (molecular weight 142.10 g/mol).
CAS number: 2835-39-4
Its molecular formula C8H14O2 comprises 8 C, 14 H, 2 O atoms.
Also known as: Allyl isovalerate · Allylisovalerate
The CAS registry number of Allyl isovalerate is 2835-39-4.
Molecular formula C8H14O2, molecular weight 142.10 g/mol.
It is also registered under: Allyl isovalerate, Allylisovalerate.
Recorded applications: 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.
Public-database records for Allyl isovalerate (CAS 2835-39-4), reproduced here for independent cross-checking.
| 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]
| 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) |
|---|
| 沸点 | 306.1 °F at 729 mmHg (NTP, 1992) |
|---|---|
| 沸点 | 89-90 °C |
| 沸点 | 161.00 °C. @ 760.00 mm Hg |
| 沸点 | 155 °C |
| 闪点 | 103.5 °F (NTP, 1992) |
| 闪点 | 40 °C |
| 密度 | 0.879-0.884 |
| 蒸气压 | 13.0 [mmHg] |
| 折射率 | 1.413-1.418 |
| CAS Registry Number | 2835-39-4 |
|---|---|
| PubChem CID | 17816 |
| 分子式 | C8H14O2 |
| 分子量 | 142.10 g/mol |
| IUPAC 名称 | prop-2-enyl 3-methylbutanoate |
| InChIKey | HOMAGVUCNZNWBC-UHFFFAOYSA-N |
| UNII（FDA） | 3551Z86V7T |
| ChEBI 编号 | CHEBI:82380 |
| FEMA 编号 | 2045 |
| JECFA 编号 | 7 |
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
| 分子量 | 142.20 |
|---|---|
| XLogP3 | 2 |
| 氢键供体数 | 0 |
| 氢键受体数 | 2 |
| 可旋转键数 | 5 |
| 精确质量 | 142.099379685 |
| 单同位素质量 | 142.099379685 |
| 拓扑极性表面积 | 26.3 |
| 重原子数 | 10 |
| 形式电荷 | 0 |
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. 沸点: 306.1 °F at 729 mmHg (NTP, 1992); 沸点: 89-90 °C; 沸点: 161.00 °C. @ 760.00 mm Hg.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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