丁酸-3-丁酮-2-酯（CAS 84642-61-5）：分子式 C8H14O3、分子量 158.19。
| CAS号 | 84642-61-5 |
|---|---|
| 分子式 | C8H14O3 |
| 分子量 | 158.19 |
| 沸点 | 76 °C (11 mm Hg) |
| LogP | 1.1 |
| 应用领域 | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes |
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes。
丁酸-3-丁酮-2-酯 是一种化工化合物，登记 CAS 号为 84642-61-5，分子式 C8H14O3（分子量 158.19）。
登记 CAS 号：84642-61-5
其分子式 C8H14O3 由 8 个碳、14 个氢、3 个氧 组成。
别名/同义词：丁酸-3-丁酮-2-酯 · 1-methyl-2-oxopropyl butyrate · Butan-3-one-2-yl butanoate
丁酸-3-丁酮-2-酯 的 CAS 登记号为 84642-61-5。
分子式 C8H14O3，分子量 158.19。
别名/同义词：丁酸-3-丁酮-2-酯、1-methyl-2-oxopropyl butyrate、Butan-3-one-2-yl butanoate。
登记用途：Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes、Flavoring Agents -> JECFA Flavorings Index、Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes。
丁酸-3-丁酮-2-酯（CAS 84642-61-5）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 84642-61-5 |
|---|---|
| PubChem CID | 529253 |
| Molecular formula | C8H14O3 |
| Molecular weight | 158.09 g/mol |
| IUPAC name | 3-oxobutan-2-yl butanoate |
| InChIKey | LJDWJXUIGKSETE-UHFFFAOYSA-N |
| UNII (FDA) | SEN8DCI58L |
| ChEBI ID | CHEBI:173671 |
| FEMA number | 3332 |
| JECFA number | 407 |
| Molecular Weight | 158.19 |
|---|---|
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 158.094294304 |
| Monoisotopic Mass | 158.094294304 |
| Topological Polar Surface Area | 43.4 |
| Heavy Atom Count | 11 |
| Boiling Point | 76 °C (11 mm Hg) |
|---|---|
| Density | 0.972-0.992 |
| Refractive Index | 1.408-1.429 |
1-Methyl-2-oxopropyl butyrate; Butan-3-one-2-yl butanoate; Acetoyl butyrate; 84642-61-5; 3-oxobutan-2-yl butanoate; 1-Methyl-2-oxopropyl butanoate; FEMA No. 3332; SEN8DCI58L; Butanoic acid, 1-methyl-2-oxopropyl ester; EINECS 283-438-7; Butan-3-one-2-yl butanoate (natural); DTXSID601305714; BUTAN-3-ONE-2-YL BUTANOATE [FCC]; BUTAN-3-ONE-2-YL BUTANOATE [FHFI]; RefChem:570567; DTXCID201735692
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Mouthfeel No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 100% (92 / 92) |
| GHS notification summary | 100% (92 / 92) |
|---|
This chemical does not meet GHS hazard criteria for 100% (92 of 92) of all reports.
Reported as not meeting GHS hazard criteria by 92 of 92 companies. For more detailed information, please visit ECHA C&L website.
Butan-3-one-2-yl butanoate is identified by CAS 84642-61-5, molecular formula C8H14O3 and molecular weight 158.09 g/mol. UNII SEN8DCI58L; ChEBI 173671; InChIKey LJDWJXUIGKSETE-UHFFFAOYSA-N. Boiling Point: 76 °C (11 mm Hg); Density: 0.972-0.992; Refractive Index: 1.408-1.429.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 1-methyl-2-oxopropyl butyrate