Cis-3-hexenyl hexanoate natural (CAS 31501-11-8) — formula C12H22O2, molecular weight 198.30; category organic chemicals.
Cis-3-hexenyl hexanoate natural is a carbon-based organic compound with CAS registry number 31501-11-8 and molecular formula C12H22O2 (molecular weight 198.30), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 31501-11-8
Its molecular formula C12H22O2 comprises 12 C, 22 H, 2 O atoms.
Also known as: Cis-3-hexenyl hexanoate natural
Category: organic chemicals
The CAS registry number of Cis-3-hexenyl hexanoate natural is 31501-11-8.
Molecular formula C12H22O2, molecular weight 198.30.
It is also registered under: Cis-3-hexenyl hexanoate natural.
Category: Organic Chemicals.
Public-database records for Cis-3-hexenyl hexanoate natural (CAS 31501-11-8), reproduced here for independent cross-checking.
| GHS notification summary | 80.1% (173 / 216) |
|---|---|
| Reported hazard statements | H315 (19.4%), H319 (19.4%), H335 (19.4%) |
This chemical does not meet GHS hazard criteria for 80.1% (173 of 216) of all reports.
H315 (19.4%): Causes skin irritation [Warning Skin corrosion/irritation]
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit, Prune No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 80.1% (173 / 216) |
| 沸点 | 115.00 °C. @ 15.00 mm Hg |
|---|---|
| 沸点 | 122 °C (12 mmHg) |
| 密度 | 0.870-0.890 |
| 折射率 | 1.420-1.440 |
| CAS Registry Number | 31501-11-8 |
|---|---|
| PubChem CID | 5352543 |
| 分子式 | C12H22O2 |
| 分子量 | 198.16 g/mol |
| IUPAC 名称 | [(Z)-hex-3-enyl] hexanoate |
| InChIKey | RGACQXBDYBCJCY-ALCCZGGFSA-N |
| UNII（FDA） | UYX8RFU917 |
| ChEBI 编号 | CHEBI:171813 |
| FEMA 编号 | 3403 |
| JECFA 编号 | 165 |
cis-3-Hexenyl hexanoate; 31501-11-8; (Z)-3-hexenyl hexanoate; cis-3-Hexenyl caproate; cis-3-Hexenyl hexoate; (3Z)-Hex-3-en-1-yl hexanoate; (Z)-Hex-3-enyl hexanoate; Hexanoic acid, (3Z)-3-hexenyl ester; 3-Hexenyl hexanoate, cis-; Hexanoic acid, 3-hexenyl ester, (Z)-; 3-Hexenyl hexanoate, (Z)-; cis-Hexanoic acid, 3-hexenyl ester; FEMA No. 3403; cis-3-Hexenyl caproate (hexanoate); Hexanoic acid, (3Z)-3-hexen-1-yl ester; 3-Hexenyl hexanoate, (3Z)-
| 分子量 | 198.30 |
|---|---|
| XLogP3 | 3.8 |
| 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 |
cis-3-Hexenyl hexanoate (Leaf hexanoate) is identified by CAS 31501-11-8, molecular formula C12H22O2 and molecular weight 198.16 g/mol. UNII UYX8RFU917; ChEBI 171813; InChIKey RGACQXBDYBCJCY-ALCCZGGFSA-N. 沸点: 115.00 °C. @ 15.00 mm Hg; 沸点: 122 °C (12 mmHg); 密度: 0.870-0.890.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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