trans-2-Hexenyl hexanoate (CAS 53398-86-0) — formula C12H22O2, molecular weight 198.16 g/mol.
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Hexanoic acid, (2E)-2-hexen-1-yl ester: ACTIVE.
trans-2-Hexenyl hexanoate is a chemical compound with CAS registry number 53398-86-0 and molecular formula C12H22O2 (molecular weight 198.16 g/mol).
CAS number: 53398-86-0
Its molecular formula C12H22O2 comprises 12 C, 22 H, 2 O atoms.
Also known as: trans-2-Hexenyl hexanoate · trans-2-hexenyl caproate
The CAS registry number of trans-2-Hexenyl hexanoate is 53398-86-0.
Molecular formula C12H22O2, molecular weight 198.16 g/mol.
It is also registered under: trans-2-Hexenyl hexanoate, trans-2-hexenyl caproate.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Hexanoic acid, (2E)-2-hexen-1-yl ester: ACTIVE.
Public-database records for trans-2-Hexenyl hexanoate (CAS 53398-86-0), reproduced here for independent cross-checking.
| GHS notification summary | 99.3% (138 / 139) |
|---|
This chemical does not meet GHS hazard criteria for 99.3% (138 of 139) of all reports.
Reported as not meeting GHS hazard criteria by 138 of 139 companies (only 0.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green 2-HEXENYL HEXANOATE, TRANS- |
|---|---|
| GHS notification summary | 99.3% (138 / 139) |
| 沸点 | 125.00 °C. @ 25.00 mm Hg |
|---|---|
| 沸点 | 125 °C (25 mm Hg) |
| 密度 | 0.875-0.885 |
| 折射率 | 1.432-1.446 |
| CAS Registry Number | 53398-86-0 |
|---|---|
| PubChem CID | 5352973 |
| 分子式 | C12H22O2 |
| 分子量 | 198.16 g/mol |
| IUPAC 名称 | [(E)-hex-2-enyl] hexanoate |
| InChIKey | UQPLEMTXCSYMEK-VQHVLOKHSA-N |
| UNII（FDA） | CF5RIO6PQE |
| ChEBI 编号 | CHEBI:171834 |
| FEMA 编号 | 3983 |
| JECFA 编号 | 1381 |
trans-2-Hexenyl Hexanoate; 53398-86-0; (E)-2-Hexenyl hexanoate; trans-2-Hexenyl caproate; [(E)-hex-2-enyl] hexanoate; Hexanoic acid, 2-hexenyl ester, (E)-; CF5RIO6PQE; Hexanoic acid, (2E)-2-hexen-1-yl ester; 2-Hexenyl hexanoate, (2E)-; Hexanoic acid, (2E)-2-hexenyl ester; (E)Hex-2-enyl hexanoate; EINECS 258-519-5; AI3-35968; FEMA NO. 3983; WE(6:1(2E)/6:0); DTXSID50886053
| 分子量 | 198.30 |
|---|---|
| XLogP3 | 3.9 |
| 氢键供体数 | 0 |
| 氢键受体数 | 2 |
| 可旋转键数 | 9 |
| 精确质量 | 198.161979940 |
| 单同位素质量 | 198.161979940 |
| 拓扑极性表面积 | 26.3 |
| 重原子数 | 14 |
| 形式电荷 | 0 |
trans-2-Hexenyl hexanoate is identified by CAS 53398-86-0, molecular formula C12H22O2 and molecular weight 198.16 g/mol. UNII CF5RIO6PQE; ChEBI 171834; InChIKey UQPLEMTXCSYMEK-VQHVLOKHSA-N. 沸点: 125.00 °C. @ 25.00 mm Hg; 沸点: 125 °C (25 mm Hg); 密度: 0.875-0.885.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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