辛酸甲酯;天然 辛酸甲酯（CAS 111-11-5）：分子式 C9H18O2、分子量 158.24。
| CAS号 | 111-11-5 |
|---|---|
| 分子式 | C9H18O2 |
| 分子量 | 158.24 |
| 熔点 | -40 °C |
| 沸点 | 192.9 °C @ 760 mm Hg |
| LogP | 3.6 |
辛酸甲酯;天然 辛酸甲酯 是一种化工化合物，登记 CAS 号为 111-11-5，分子式 C9H18O2（分子量 158.24）。
登记 CAS 号：111-11-5
其分子式 C9H18O2 由 9 个碳、18 个氢、2 个氧 组成。
别名/同义词：辛酸甲酯;天然 辛酸甲酯 · METHYL OCTANOATE · METHYL CAPRYLATE
辛酸甲酯;天然 辛酸甲酯 的 CAS 登记号为 111-11-5。
分子式 C9H18O2，分子量 158.24。
别名/同义词：辛酸甲酯;天然 辛酸甲酯、METHYL OCTANOATE、METHYL CAPRYLATE。
辛酸甲酯;天然 辛酸甲酯（CAS 111-11-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 111-11-5 |
|---|---|
| PubChem CID | 8091 |
| Molecular formula | C9H18O2 |
| Molecular weight | 158.13 g/mol |
| IUPAC name | methyl octanoate |
| InChIKey | JGHZJRVDZXSNKQ-UHFFFAOYSA-N |
| UNII (FDA) | 7MO740X6QL |
| ChEBI ID | CHEBI:87432 |
| FEMA number | 2728 |
| JECFA number | 173 |
| Molecular Weight | 158.24 |
|---|---|
| XLogP3 | 3.6 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Exact Mass | 158.130679813 |
| Monoisotopic Mass | 158.130679813 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 11 |
| Boiling Point | 192.9 °C @ 760 mm Hg |
|---|---|
| Boiling Point | 194.00 to 195.00 °C. @ 760.00 mm Hg |
| Boiling Point | 194-195 °C |
| Melting Point | -40 °C |
| Solubility | In water, 64.4 mg/l @ 20 °C |
| Solubility | 0.0644 mg/mL at 20 °C |
| Density | 0.8775 @ 20 °C/4 °C |
| Density | 0.875-0.890 |
| Refractive Index | 1.413-1.422 |
| Formulations/Preparations | Grades: technical; 99.8% |
Methyl octanoate; 111-11-5; Methyl caprylate; Caprylic acid methyl ester; Methyl n-octanoate; Octanoic acid methyl ester; OCTANOIC ACID, METHYL ESTER; Uniphat A20; Methyl octylate; FEMA No. 2728; DTXSID2026864; formyl octanoate; 7MO740X6QL; DTXCID606864; CHEBI:87432; NSC-3710
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit, Orange, Wax, Wine No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 11.3% (206 / 1827) |
| GHS notification summary | 11.3% (206 / 1827) |
|---|---|
| Reported hazard statements | H317 (88%), H227 |
This chemical does not meet GHS hazard criteria for 11.3% (206 of 1827) of reports.
H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]
METHYL CAPRYLATE is identified by CAS 111-11-5, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 7MO740X6QL; ChEBI 87432; InChIKey JGHZJRVDZXSNKQ-UHFFFAOYSA-N. Boiling Point: 192.9 °C @ 760 mm Hg; Boiling Point: 194.00 to 195.00 °C. @ 760.00 mm Hg; Boiling Point: 194-195 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: METHYL OCTANOATE