3-巯基己基 丁酸酯（CAS 136954-21-7）：分子式 C10H20O2S、分子量 204.33。
| CAS号 | 136954-21-7 |
|---|---|
| 分子式 | C10H20O2S |
| 分子量 | 204.33 |
| 沸点 | 196.00 °C. @ 760.00 mm Hg |
| LogP | 2.9 |
3-巯基己基 丁酸酯 是一种化工化合物，登记 CAS 号为 136954-21-7，分子式 C10H20O2S（分子量 204.33）。
登记 CAS 号：136954-21-7
其分子式 C10H20O2S 由 10 个碳、20 个氢、2 个氧、1 个硫 组成。
别名/同义词：3-巯基己基 丁酸酯 · 3-MERCAPTOHEXYL BUTYRATE
3-巯基己基 丁酸酯 的 CAS 登记号为 136954-21-7。
分子式 C10H20O2S，分子量 204.33。
别名/同义词：3-巯基己基 丁酸酯、3-MERCAPTOHEXYL BUTYRATE。
3-巯基己基 丁酸酯（CAS 136954-21-7）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 136954-21-7 |
|---|---|
| PubChem CID | 537754 |
| Molecular formula | C10H20O2S |
| Molecular weight | 204.12 g/mol |
| IUPAC name | 3-sulfanylhexyl butanoate |
| InChIKey | TZNJKOLXWHXDAF-UHFFFAOYSA-N |
| UNII (FDA) | RGA574NASM |
| ChEBI ID | CHEBI:165640 |
| FEMA number | 3852 |
| JECFA number | 555 |
| Molecular Weight | 204.33 |
|---|---|
| XLogP3 | 2.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Exact Mass | 204.11840105 |
| Monoisotopic Mass | 204.11840105 |
| Topological Polar Surface Area | 27.3 |
| Heavy Atom Count | 13 |
| Boiling Point | 196.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 196 °C |
| Density | 0.960-0.965 |
| Refractive Index | 1.459-1.469 |
3-Mercaptohexyl butyrate; 136954-21-7; 3-sulfanylhexyl butanoate; 3-Thiohexyl butyrate; 3-Thiohexyl butanoate; FEMA no. 3852; 3-Mercaptohexyl butyrate [FHFI]; RGA574NASM; Butanoic acid, 3-mercaptohexyl ester; DTXSID10869867; RefChem:502931; DTXCID00817771; (+-)-3-MERCAPTOHEXYL BUTYRATE; 3-MERCAPTOHEXYL BUTYRATE, (+-)-; 603-988-7; 924-791-5
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Black Currant, Grapefruit, Mango, Tropical Fruit No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 97.8% (90 / 92) |
| GHS notification summary | 97.8% (90 / 92) |
|---|
This chemical does not meet GHS hazard criteria for 97.8% (90 of 92) of all reports.
Reported as not meeting GHS hazard criteria by 90 of 92 companies (only 2.2% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
3-MERCAPTOHEXYL BUTYRATE is identified by CAS 136954-21-7, molecular formula C10H20O2S and molecular weight 204.12 g/mol. UNII RGA574NASM; ChEBI 165640; InChIKey TZNJKOLXWHXDAF-UHFFFAOYSA-N. Boiling Point: 196.00 °C. @ 760.00 mm Hg; Boiling Point: 196 °C; Density: 0.960-0.965.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。
English page: 3-MERCAPTOHEXYL BUTYRATE