庚酸异丁酯（CAS 7779-80-8）：分子式 C11H22O2、分子量 186.29。
| CAS号 | 7779-80-8 |
|---|---|
| 分子式 | C11H22O2 |
| 分子量 | 186.29 |
| 沸点 | 95.00 to 97.00 °C. @ 12.00 mm Hg |
| LogP | 3.9 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Heptanoic acid、2-methylpropyl ester: ACTIVE |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Heptanoic acid、2-methylpropyl ester: ACTIVE。
庚酸异丁酯 是一种化工化合物，登记 CAS 号为 7779-80-8，分子式 C11H22O2（分子量 186.29）。
登记 CAS 号：7779-80-8
其分子式 C11H22O2 由 11 个碳、22 个氢、2 个氧 组成。
别名/同义词：庚酸异丁酯 · isobutyl heptanoate
庚酸异丁酯 的 CAS 登记号为 7779-80-8。
分子式 C11H22O2，分子量 186.29。
别名/同义词：庚酸异丁酯、isobutyl heptanoate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、General Manufacturing Information: Heptanoic acid、2-methylpropyl ester: ACTIVE。
庚酸异丁酯（CAS 7779-80-8）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 7779-80-8 |
|---|---|
| PubChem CID | 24516 |
| Molecular formula | C11H22O2 |
| IUPAC name | 2-methylpropyl heptanoate |
| UNII (FDA) | LJS6KH0B8M |
| FEMA number | 2200 |
| JECFA number | 172 |
| Molecular Weight | 186.29 |
|---|---|
| XLogP3 | 3.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Exact Mass | 186.161979940 |
| Monoisotopic Mass | 186.161979940 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 13 |
| Boiling Point | 95.00 to 97.00 °C. @ 12.00 mm Hg |
|---|---|
| Boiling Point | 209 °C |
| Density | 0.8593 (20 °C) |
| Refractive Index | 1.420-1.425 |
Isobutyl heptanoate; 7779-80-8; 2-Methylpropyl heptanoate; Heptanoic acid, 2-methylpropyl ester; Isobutyl heptylate; Isobutyl heptoate; HEPTANOIC ACID, ISOBUTYL ESTER; 2-Methyl-1-propyl heptanoate; FEMA No. 2200; LJS6KH0B8M; EINECS 231-940-1; BRN 1760201; AI3-33578; DTXSID8064806; ISOBUTYL HEPTANOATE [FHFI]; 1-02-00-00145 (Beilstein Handbook Reference)
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent |
|---|
isobutyl heptanoate · CAS 7779-80-8 · C11H22O2. UNII LJS6KH0B8M. Boiling Point: 95.00 to 97.00 °C. @ 12.00 mm Hg; Boiling Point: 209 °C; Density: 0.8593 (20 °C).
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: isobutyl heptanoate