4-甲基辛酸（CAS 54947-74-9）：分子式 C9H18O2、分子量 158.24。
| CAS号 | 54947-74-9 |
|---|---|
| 分子式 | C9H18O2 |
| 分子量 | 158.24 |
| 沸点 | 149 °C (22 mmHg) |
| LogP | 3 |
| 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、4-methyl-: 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、4-methyl-: ACTIVE。
4-甲基辛酸 是一种化工化合物，登记 CAS 号为 54947-74-9，分子式 C9H18O2（分子量 158.24）。
登记 CAS 号：54947-74-9
其分子式 C9H18O2 由 9 个碳、18 个氢、2 个氧 组成。
别名/同义词：4-甲基辛酸 · 4-methyloctanoic acid
4-甲基辛酸 的 CAS 登记号为 54947-74-9。
分子式 C9H18O2，分子量 158.24。
别名/同义词：4-甲基辛酸、4-methyloctanoic acid。
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、4-methyl-: ACTIVE。
4-甲基辛酸（CAS 54947-74-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 54947-74-9 |
|---|---|
| PubChem CID | 62089 |
| Molecular formula | C9H18O2 |
| Molecular weight | 158.13 g/mol |
| IUPAC name | 4-methyloctanoic acid |
| InChIKey | LEGGANXCVQPIAI-UHFFFAOYSA-N |
| UNII (FDA) | 5545264N9R |
| ChEBI ID | CHEBI:179879 |
| FEMA number | 3575 |
| JECFA number | 271 |
| Molecular Weight | 158.24 |
|---|---|
| XLogP3 | 3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Exact Mass | 158.130679813 |
| Monoisotopic Mass | 158.130679813 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 11 |
| Boiling Point | 149 °C (22 mmHg) |
|---|---|
| Density | 0.900-0.908 (20 °C/20 °C) |
| Refractive Index | 1.433-1.440 |
4-Methyloctanoic acid; 54947-74-9; Octanoic acid, 4-methyl-; 4-Methylcaprylic acid; 4-methyl-octanoic acid; FEMA No. 3575; 5545264N9R; DTXSID70866453; RefChem:99908; DTXCID50814735; 259-404-2; 4-Methyl-n-octanoic Acid; HIRCINOIC ACID; 4-methyl octanoic acid; MFCD00051938; (+/-)-4-Methyloctanoic acid
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 0.1% (2 / 1470) |
| GHS notification summary | 0.1% (2 / 1470) |
|---|---|
| Reported hazard statements | H314 (99.9%) |
This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.
H314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
4-methyloctanoic acid is identified by CAS 54947-74-9, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 5545264N9R; ChEBI 179879; InChIKey LEGGANXCVQPIAI-UHFFFAOYSA-N. Boiling Point: 149 °C (22 mmHg); Density: 0.900-0.908 (20 °C/20 °C); Refractive Index: 1.433-1.440.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 4-methyloctanoic acid