4-甲基戊酸（CAS 646-07-1）：分子式 C6H12O2、分子量 116.16。
| CAS号 | 646-07-1 |
|---|---|
| 分子式 | C6H12O2 |
| 分子量 | 116.16 |
| 熔点 | -33 °C |
| 沸点 | 199.00 to 201.00 °C. @ 760.00 mm Hg |
| LogP | 1.4 |
4-甲基戊酸 是一种化工化合物，登记 CAS 号为 646-07-1，分子式 C6H12O2（分子量 116.16）。
登记 CAS 号：646-07-1
其分子式 C6H12O2 由 6 个碳、12 个氢、2 个氧 组成。
别名/同义词：4-甲基戊酸 · Isohexanoic acid
4-甲基戊酸 的 CAS 登记号为 646-07-1。
分子式 C6H12O2，分子量 116.16。
别名/同义词：4-甲基戊酸、Isohexanoic acid。
4-甲基戊酸（CAS 646-07-1）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 646-07-1 |
|---|---|
| PubChem CID | 12587 |
| Molecular formula | C6H12O2 |
| Molecular weight | 116.08 g/mol |
| IUPAC name | 4-methylpentanoic acid |
| InChIKey | FGKJLKRYENPLQH-UHFFFAOYSA-N |
| UNII (FDA) | 4G4U8JA28T |
| ChEBI ID | CHEBI:74903 |
| FEMA number | 3463 |
| JECFA number | 264 |
| Molecular Weight | 116.16 |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 116.083729621 |
| Monoisotopic Mass | 116.083729621 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 8 |
| Boiling Point | 199.00 to 201.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 199-201 °C |
| Melting Point | -33 °C |
| Density | 0.919-0.926 |
| Vapor Pressure | 0.44 [mmHg] |
| Refractive Index | 1.412-1.417 |
4-Methylvaleric acid; 4-METHYLPENTANOIC ACID; Isocaproic acid; 646-07-1; Isohexanoic acid; Pentanoic acid, 4-methyl-; Isobutylacetic acid; Valeric acid, 4-methyl-; FEMA No. 3463; 4G4U8JA28T; NSC-4126; DTXSID8060951; CHEBI:74903; RefChem:791685; DTXCID7044342; 211-464-0
| 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 | 0.1% (1 / 1591) |
| GHS notification summary | 0.1% (1 / 1591) |
|---|---|
| Reported hazard statements | H311 (98%), H314 (96.5%), H318 (86%) |
This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1591) of reports.
H311 (98%): Toxic in contact with skin [Danger Acute toxicity, dermal]
Isohexanoic acid is identified by CAS 646-07-1, molecular formula C6H12O2 and molecular weight 116.08 g/mol. UNII 4G4U8JA28T; ChEBI 74903; InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N. Boiling Point: 199.00 to 201.00 °C. @ 760.00 mm Hg; Boiling Point: 199-201 °C; Melting Point: -33 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Isohexanoic acid