当归酸异丁酯（CAS 7779-81-9）：分子式 C9H16O2、分子量 156.22。
| CAS号 | 7779-81-9 |
|---|---|
| 分子式 | C9H16O2 |
| 分子量 | 156.22 |
| 沸点 | 176.00 to 177.00 °C. @ 760.00 mm Hg |
| LogP | 2.9 |
| 应用领域 | Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2-Butenoic acid、2-methyl-、2-methylpropyl ester、(2Z)-: ACTIVE |
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2-Butenoic acid、2-methyl-、2-methylpropyl ester、(2Z)-: ACTIVE。
当归酸异丁酯 是一种化工化合物，登记 CAS 号为 7779-81-9，分子式 C9H16O2（分子量 156.22）。
登记 CAS 号：7779-81-9
其分子式 C9H16O2 由 9 个碳、16 个氢、2 个氧 组成。
别名/同义词：当归酸异丁酯 · Isobutyl angelate
当归酸异丁酯 的 CAS 登记号为 7779-81-9。
分子式 C9H16O2，分子量 156.22。
别名/同义词：当归酸异丁酯、Isobutyl angelate。
登记用途：Use Classification: Fragrance Ingredients、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: 2-Butenoic acid、2-methyl-、2-methylpropyl ester、(2Z)-: ACTIVE。
当归酸异丁酯（CAS 7779-81-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 7779-81-9 |
|---|---|
| PubChem CID | 5367807 |
| Molecular formula | C9H16O2 |
| Molecular weight | 156.12 g/mol |
| IUPAC name | 2-methylpropyl (Z)-2-methylbut-2-enoate |
| InChIKey | XDEGQMQKHFPBEW-YVMONPNESA-N |
| UNII (FDA) | 7OR98SJS39 |
| ChEBI ID | CHEBI:171755 |
| FEMA number | 2180 |
| JECFA number | 1213 |
| Molecular Weight | 156.22 |
|---|---|
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 156.115029749 |
| Monoisotopic Mass | 156.115029749 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 11 |
| Boiling Point | 176.00 to 177.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 176-177 °C |
| Density | 0.874-0.880 |
| Refractive Index | 1.438-1.446 |
Isobutyl angelate; 7779-81-9; (Z)-isobutyl 2-methylbut-2-enoate; 2-methylpropyl (Z)-2-methylbut-2-enoate; Angelic acid, isobutyl ester; FEMA No. 2180; Isobutyl cis-2-methyl-2-butenoate; 2-methylpropyl (2Z)-2-methylbut-2-enoate; Isobutyl 2-methylisocrotonate; 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (2Z)-; 7OR98SJS39; 2-Methylpropyl 2-methyl-2-butenoate, (Z)-; 2-Butenoic acid, 2-methyl-, 2-methylpropyl ester, (Z)-; Isobutyl 2-methylcrotonoate, (Z)-; EINECS 231-941-7; Crotonic acid, 2-methyl-, isobutyl ester, (Z)-
| 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 | 85.1% (235 / 276) |
| GHS notification summary | 85.1% (235 / 276) |
|---|---|
| Reported hazard statements | H226 (14.9%) |
This chemical does not meet GHS hazard criteria for 85.1% (235 of 276) of all reports.
H226 (14.9%): Flammable liquid and vapor [Warning Flammable liquids]
Isobutyl angelate is identified by CAS 7779-81-9, molecular formula C9H16O2 and molecular weight 156.12 g/mol. UNII 7OR98SJS39; ChEBI 171755; InChIKey XDEGQMQKHFPBEW-YVMONPNESA-N. Boiling Point: 176.00 to 177.00 °C. @ 760.00 mm Hg; Boiling Point: 176-177 °C; Density: 0.874-0.880.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isobutyl angelate