2- 甲基丁酸甲酯（CAS 868-57-5）：分子式 C6H12O2、分子量 116.16。
| CAS号 | 868-57-5 |
|---|---|
| 分子式 | C6H12O2 |
| 分子量 | 116.16 |
| 沸点 | 115 °C |
| LogP | 1.5 |
| 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、2-methyl-、methyl 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、2-methyl-、methyl ester: ACTIVE。
2- 甲基丁酸甲酯 是一种化工化合物，登记 CAS 号为 868-57-5，分子式 C6H12O2（分子量 116.16）。
登记 CAS 号：868-57-5
其分子式 C6H12O2 由 6 个碳、12 个氢、2 个氧 组成。
别名/同义词：2- 甲基丁酸甲酯 · methyl 2-methylbutyrate
2- 甲基丁酸甲酯 的 CAS 登记号为 868-57-5。
分子式 C6H12O2，分子量 116.16。
别名/同义词：2- 甲基丁酸甲酯、methyl 2-methylbutyrate。
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、2-methyl-、methyl ester: ACTIVE。
2- 甲基丁酸甲酯（CAS 868-57-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 868-57-5 |
|---|---|
| PubChem CID | 13357 |
| Molecular formula | C6H12O2 |
| Molecular weight | 116.08 g/mol |
| IUPAC name | methyl 2-methylbutanoate |
| InChIKey | OCWLYWIFNDCWRZ-UHFFFAOYSA-N |
| UNII (FDA) | OLG4D4939V |
| ChEBI ID | CHEBI:88538 |
| FEMA number | 2719 |
| JECFA number | 205 |
| Molecular Weight | 116.16 |
|---|---|
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 116.083729621 |
| Monoisotopic Mass | 116.083729621 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 8 |
| Boiling Point | 115 °C |
|---|---|
| Density | 0.879-0.883 |
| Refractive Index | 1.393-1.397 |
Methyl 2-methylbutyrate; 868-57-5; METHYL 2-METHYLBUTANOATE; Butanoic acid, 2-methyl-, methyl ester; Butyric acid, 2-methyl-, methyl ester; Methyl anteisovalerate; FEMA No. 2719; DTXSID1052587; 2-methylbutanoic acid methyl ester; Methyl alpha-methylbutyrate; Methyl alpha-methylbutanoate; Methyl .alpha.-methylbutyrate; Methyl .alpha.-methylbutanoate; OLG4D4939V; Methyl 2-methylbutyrate (natural); EINECS 212-778-0
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Apple, Fruit, Green Apple, Strawberry No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 0.1% (1 / 1675) |
| GHS notification summary | 0.1% (1 / 1675) |
|---|---|
| Reported hazard statements | H225 (97.4%), H315 (97.3%), H319 (97%) |
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1675) of reports.
H225 (97.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]
methyl 2-methylbutyrate is identified by CAS 868-57-5, molecular formula C6H12O2 and molecular weight 116.08 g/mol. UNII OLG4D4939V; ChEBI 88538; InChIKey OCWLYWIFNDCWRZ-UHFFFAOYSA-N. Boiling Point: 115 °C; Density: 0.879-0.883; Refractive Index: 1.393-1.397.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: methyl 2-methylbutyrate