3-Hexenyl 2-methylbutanoate (CAS 53398-85-9) — formula C11H20O2, molecular weight 184.15 g/mol; category organic chemicals.
Documented applications: Fragrance Ingredients.
3-Hexenyl 2-methylbutanoate is a carbon-based organic compound with CAS registry number 53398-85-9 and molecular formula C11H20O2 (molecular weight 184.15 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 53398-85-9
Its molecular formula C11H20O2 comprises 11 C, 20 H, 2 O atoms.
Also known as: 3-Hexenyl 2-methylbutanoate · Methylbutyricacidcishexenylester
Category: organic chemicals
The CAS registry number of 3-Hexenyl 2-methylbutanoate is 53398-85-9.
Molecular formula C11H20O2, molecular weight 184.15 g/mol.
It is also registered under: 3-Hexenyl 2-methylbutanoate, Methylbutyricacidcishexenylester.
Recorded applications: Fragrance Ingredients.
Category: Organic Chemicals.
Public-database records for 3-Hexenyl 2-methylbutanoate (CAS 53398-85-9), reproduced here for independent cross-checking.
| GHS notification summary | 75.8% (141 / 186) |
|---|---|
| Reported hazard statements | H411 (23.1%) |
This chemical does not meet GHS hazard criteria for 75.8% (141 of 186) of all reports.
H411 (23.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
| Regulatory & Food Contact | EU Flavoring substances Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit No safety concern at current levels of intake when used as a flavouring agent TRS 884-JECFA 49/52 |
|---|---|
| GHS notification summary | 75.8% (141 / 186) |
| 沸点 | 95.00 °C. @ 30.00 mm Hg |
|---|---|
| 沸点 | 212 °C |
| 密度 | 0.876-0.880 |
| 折射率 | 1.428-1.434 |
| CAS Registry Number | 53398-85-9 |
|---|---|
| PubChem CID | 5365069 |
| 分子式 | C11H20O2 |
| 分子量 | 184.15 g/mol |
| IUPAC 名称 | [(Z)-hex-3-enyl] 2-methylbutanoate |
| InChIKey | JKKGTSUICJWEKB-SREVYHEPSA-N |
| UNII（FDA） | N181NM2UXZ |
| ChEBI 编号 | CHEBI:172040 |
| FEMA 编号 | 3497 |
| JECFA 编号 | 211 |
53398-85-9; cis-3-Hexenyl 2-methylbutanoate; (Z)-3-Hexenyl 2-methylbutyrate; cis-3-Hexenyl 2-methylbutyrate; (Z)-Hex-3-enyl 2-methylbutyrate; (3Z)-hex-3-en-1-yl 2-methylbutanoate; FEMA No. 3497; Butanoic acid, 2-methyl-, (3Z)-3-hexenyl ester; N181NM2UXZ; 3-Hexenyl 2-methylbutyrate, (3Z)-; Hex-3-enyl 2-methylbutyrate; 3-Hexenyl 2-methylbutanoate; Butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-; Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester; (Z)-3-Hexenyl 2-methylbutanoate; EINECS 233-224-4
| 分子量 | 184.27 |
|---|---|
| XLogP3 | 3.3 |
| 氢键供体数 | 0 |
| 氢键受体数 | 2 |
| 可旋转键数 | 7 |
| 精确质量 | 184.146329876 |
| 单同位素质量 | 184.146329876 |
| 拓扑极性表面积 | 26.3 |
| 重原子数 | 13 |
| 形式电荷 | 0 |
3-Hexenyl 2-methylbutanoate is identified by CAS 53398-85-9, molecular formula C11H20O2 and molecular weight 184.15 g/mol. UNII N181NM2UXZ; ChEBI 172040; InChIKey JKKGTSUICJWEKB-SREVYHEPSA-N. 沸点: 95.00 °C. @ 30.00 mm Hg; 沸点: 212 °C; 密度: 0.876-0.880.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd. · Reply within one business day.