异戊酸正辛酯（CAS 7786-58-5）：分子式 C13H26O2、分子量 214.34。
| CAS号 | 7786-58-5 |
|---|---|
| 分子式 | C13H26O2 |
| 分子量 | 214.34 |
| 沸点 | 249.00 to 251.00 °C. @ 760.00 mm Hg |
| LogP | 4.7 |
| 应用领域 | Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Butanoic acid、3-methyl-、octyl 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: Butanoic acid、3-methyl-、octyl ester: ACTIVE。
异戊酸正辛酯 是一种化工化合物，登记 CAS 号为 7786-58-5，分子式 C13H26O2（分子量 214.34）。
登记 CAS 号：7786-58-5
其分子式 C13H26O2 由 13 个碳、26 个氢、2 个氧 组成。
别名/同义词：异戊酸正辛酯 · octyl isovalerate
异戊酸正辛酯 的 CAS 登记号为 7786-58-5。
分子式 C13H26O2，分子量 214.34。
别名/同义词：异戊酸正辛酯、octyl isovalerate。
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Butanoic acid、3-methyl-、octyl ester: ACTIVE。
异戊酸正辛酯（CAS 7786-58-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 7786-58-5 |
|---|---|
| PubChem CID | 228769 |
| Molecular formula | C13H26O2 |
| Molecular weight | 214.19 g/mol |
| IUPAC name | octyl 3-methylbutanoate |
| InChIKey | FUBGRVHGQADOJI-UHFFFAOYSA-N |
| UNII (FDA) | TR83HG1KKX |
| ChEBI ID | CHEBI:180099 |
| FEMA number | 2814 |
| JECFA number | 200 |
| Molecular Weight | 214.34 |
|---|---|
| XLogP3 | 4.7 |
| 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 | 249.00 to 251.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 245 °C |
| Density | 0.86 (20 °C/20 °C) |
| Refractive Index | 1.418-1.420 |
Octyl isovalerate; 7786-58-5; Octyl isopentanoate; Isovaleric acid, octyl ester; Octyl isovalerianate; Octyl 3-methylbutyrate; Butanoic acid, 3-methyl-, octyl ester; ENT 30598; FEMA No. 2814; TR83HG1KKX; Octyl isovalerate (natural); EINECS 232-100-7; NSC 21891; NSC-21891; AI3-30598; DTXSID9064847
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 100% (90 / 90) |
| GHS notification summary | 100% (90 / 90) |
|---|
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Reported as not meeting GHS hazard criteria by 90 of 90 companies. For more detailed information, please visit ECHA C&L website.
octyl isovalerate is identified by CAS 7786-58-5, molecular formula C13H26O2 and molecular weight 214.19 g/mol. UNII TR83HG1KKX; ChEBI 180099; InChIKey FUBGRVHGQADOJI-UHFFFAOYSA-N. Boiling Point: 249.00 to 251.00 °C. @ 760.00 mm Hg; Boiling Point: 245 °C; Density: 0.86 (20 °C/20 °C).
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: octyl isovalerate