辛酸异戊酯（CAS 2035-99-6）：分子式 C13H26O2、分子量 214.34。
| CAS号 | 2035-99-6 |
|---|---|
| 分子式 | C13H26O2 |
| 分子量 | 214.34 |
| 沸点 | 267.00 to 268.00 °C. @ 760.00 mm Hg |
| LogP | 4.8 |
| 应用领域 | Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Octanoic acid、3-methylbutyl ester: ACTIVE |
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Octanoic acid、3-methylbutyl ester: ACTIVE。
辛酸异戊酯 是一种化工化合物，登记 CAS 号为 2035-99-6，分子式 C13H26O2（分子量 214.34）。
登记 CAS 号：2035-99-6
其分子式 C13H26O2 由 13 个碳、26 个氢、2 个氧 组成。
别名/同义词：辛酸异戊酯 · Isoamyl octanoate
辛酸异戊酯 的 CAS 登记号为 2035-99-6。
分子式 C13H26O2，分子量 214.34。
别名/同义词：辛酸异戊酯、Isoamyl octanoate。
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Octanoic acid、3-methylbutyl ester: ACTIVE。
辛酸异戊酯（CAS 2035-99-6）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 2035-99-6 |
|---|---|
| PubChem CID | 16255 |
| Molecular formula | C13H26O2 |
| Molecular weight | 214.19 g/mol |
| IUPAC name | 3-methylbutyl octanoate |
| InChIKey | XKWSWANXMRXDES-UHFFFAOYSA-N |
| UNII (FDA) | 2EX40079OL |
| ChEBI ID | CHEBI:87536 |
| FEMA number | 2080 |
| JECFA number | 47 |
| Molecular Weight | 214.34 |
|---|---|
| XLogP3 | 4.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 10 |
| Exact Mass | 214.193280068 |
| Monoisotopic Mass | 214.193280068 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 15 |
| Boiling Point | 267.00 to 268.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 267-268 °C |
| Density | 0.855-0.861 |
| Refractive Index | 1.425-1.429 |
Isopentyl octanoate; Isoamyl octanoate; 3-METHYLBUTYL OCTANOATE; Isoamyl caprylate; Octanoic acid, 3-methylbutyl ester; Isoamyl octanoate (natural); octanoic acid isopentyl ester; EINECS 218-004-8; UNII-2EX40079OL; BRN 1767760; AI3-01827; 2EX40079OL; WE(4:0(3Me)/8:0); DTXSID7062114; ISOAMYL OCTANOATE [FHFI]; CHEBI:87536
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 74.3% (159 / 214) |
| GHS notification summary | 74.3% (159 / 214) |
|---|---|
| Reported hazard statements | H315 (25.7%), H319 (24.8%), H335 (23.8%) |
This chemical does not meet GHS hazard criteria for 74.3% (159 of 214) of all reports.
H315 (25.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Isoamyl octanoate is identified by CAS 2035-99-6, molecular formula C13H26O2 and molecular weight 214.19 g/mol. UNII 2EX40079OL; ChEBI 87536; InChIKey XKWSWANXMRXDES-UHFFFAOYSA-N. Boiling Point: 267.00 to 268.00 °C. @ 760.00 mm Hg; Boiling Point: 267-268 °C; Density: 0.855-0.861.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isoamyl octanoate