丁酸庚酯（CAS 5870-93-9）：分子式 C11H22O2、分子量 186.29；类别 食用香精。
| CAS号 | 5870-93-9 |
|---|---|
| 分子式 | C11H22O2 |
| 分子量 | 186.29 |
| 熔点 | -57.5 °C |
| 沸点 | 225.00 to 226.00 °C. @ 760.00 mm Hg |
| LogP | 3.8 |
| 类别 | 香精香料 |
丁酸庚酯 是一种食用香精化合物，登记 CAS 号为 5870-93-9，分子式 C11H22O2（分子量 186.29），归属于食用香精大类化工原料。
登记 CAS 号：5870-93-9
其分子式 C11H22O2 由 11 个碳、22 个氢、2 个氧 组成。
别名/同义词：丁酸庚酯 · Heptyl Butyrate
所属分类：食用香精
丁酸庚酯 的 CAS 登记号为 5870-93-9。
分子式 C11H22O2，分子量 186.29。
别名/同义词：丁酸庚酯、Heptyl Butyrate。
所属分类：香精香料。
丁酸庚酯（CAS 5870-93-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 5870-93-9 |
|---|---|
| PubChem CID | 62592 |
| Molecular formula | C11H22O2 |
| Molecular weight | 186.16 g/mol |
| IUPAC name | heptyl butanoate |
| InChIKey | JPQHLIYIQARLQM-UHFFFAOYSA-N |
| UNII (FDA) | 6YF38H29F1 |
| ChEBI ID | CHEBI:179373 |
| FEMA number | 2549 |
| JECFA number | 154 |
| Molecular Weight | 186.29 |
|---|---|
| XLogP3 | 3.8 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Exact Mass | 186.161979940 |
| Monoisotopic Mass | 186.161979940 |
| Topological Polar Surface Area | 26.3 |
| Heavy Atom Count | 13 |
| Boiling Point | 225.00 to 226.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 226 °C |
| Melting Point | -57.5 °C |
| Density | 0.8555 (30 °C/30 °C) |
| Refractive Index | 1.4231 |
Heptyl butyrate; Heptyl butanoate; Butanoic acid, heptyl ester; Butyric acid, heptyl ester; n-Heptyl butanoate; n-Heptyl n-butyrate; FEMA No. 2549; DTXSID0042038; EINECS 227-526-5; UNII-6YF38H29F1; BRN 1760253; AI3-21505; 6YF38H29F1; HEPTYL BUTYRATE [FHFI]; DTXCID8022038; FEMA 2549
| 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 |
|---|---|
| GHS notification summary | 98.9% (91 / 92) |
| GHS notification summary | 98.9% (91 / 92) |
|---|
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Reported as not meeting GHS hazard criteria by 91 of 92 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Heptyl Butyrate is identified by CAS 5870-93-9, molecular formula C11H22O2 and molecular weight 186.16 g/mol. UNII 6YF38H29F1; ChEBI 179373; InChIKey JPQHLIYIQARLQM-UHFFFAOYSA-N. Boiling Point: 225.00 to 226.00 °C. @ 760.00 mm Hg; Boiling Point: 226 °C; Melting Point: -57.5 °C.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: Heptyl Butyrate