异戊酸异丁酯（CAS 589-59-3）：分子式 C9H18O2、分子量 158.24。
| CAS号 | 589-59-3 |
|---|---|
| 分子式 | C9H18O2 |
| 分子量 | 158.24 |
| 沸点 | 168.50 °C. @ 760.00 mm Hg |
| LogP | 2.7 |
异戊酸异丁酯 是一种化工化合物，登记 CAS 号为 589-59-3，分子式 C9H18O2（分子量 158.24）。
登记 CAS 号：589-59-3
其分子式 C9H18O2 由 9 个碳、18 个氢、2 个氧 组成。
别名/同义词：异戊酸异丁酯 · isobutyl isovalerate
异戊酸异丁酯 的 CAS 登记号为 589-59-3。
分子式 C9H18O2，分子量 158.24。
别名/同义词：异戊酸异丁酯、isobutyl isovalerate。
异戊酸异丁酯（CAS 589-59-3）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 589-59-3 |
|---|---|
| PubChem CID | 11514 |
| Molecular formula | C9H18O2 |
| Molecular weight | 158.13 g/mol |
| IUPAC name | 2-methylpropyl 3-methylbutanoate |
| InChIKey | KEBDNKNVCHQIJU-UHFFFAOYSA-N |
| UNII (FDA) | 6VCJ0UB168 |
| ChEBI ID | CHEBI:89086 |
| FEMA number | 3369 |
| JECFA number | 203 |
| Molecular Weight | 158.24 |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 158.130679813 |
| Monoisotopic Mass | 158.130679813 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 11 |
| Boiling Point | 168.50 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 170 °C |
| Density | 0.850-0.854 |
| Refractive Index | 1.404-1.408 |
ISOBUTYL ISOVALERATE; 2-Methylpropyl 3-methylbutanoate; Butanoic acid, 3-methyl-, 2-methylpropyl ester; 2-Methylpropyl 3-methylbutyrate; Isobutylisovalerate; Isobutyl isovalerate (natural); FEMA No. 3369; NSC 6993; 2-methylpropyl-3-methylbutyrate; EINECS 209-653-8; UNII-6VCJ0UB168; BRN 1702649; 6VCJ0UB168; AI3-33586; NSC-6993; DTXSID5060431
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H226 |
|---|
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
isobutyl isovalerate is identified by CAS 589-59-3, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 6VCJ0UB168; ChEBI 89086; InChIKey KEBDNKNVCHQIJU-UHFFFAOYSA-N. Boiling Point: 168.50 °C. @ 760.00 mm Hg; Boiling Point: 170 °C; Density: 0.850-0.854.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: isobutyl isovalerate