3-Mercaptoheptyl acetate (CAS 548774-80-7) — formula C9H18O2S, molecular weight 190.10 g/mol.
| CAS Number | 548774-80-7 |
|---|---|
| Molecular Formula | C9H18O2S |
| Molecular Weight | 190.10 g/mol |
| Boiling Point | 242 °C |
| LogP | 2.6 |
| Applications | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index |
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index.
3-Mercaptoheptyl acetate is a chemical compound with CAS registry number 548774-80-7 and molecular formula C9H18O2S (molecular weight 190.10 g/mol).
CAS number: 548774-80-7
Its molecular formula C9H18O2S comprises 9 C, 18 H, 2 O, 1 S atoms.
Also known as: 3-Mercaptoheptyl acetate · 乙酸3-巯基庚酯
The CAS registry number of 3-Mercaptoheptyl acetate is 548774-80-7.
Molecular formula C9H18O2S, molecular weight 190.10 g/mol.
It is also registered under: 3-Mercaptoheptyl acetate, 乙酸3-巯基庚酯.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index.
Independent reference data for 3-Mercaptoheptyl acetate (CAS 548774-80-7), compiled from public chemistry databases.
| CAS 号 | 548774-80-7 |
|---|---|
| PubChem CID | 6430879 |
| 分子式 | C9H18O2S |
| 分子量 | 190.10 g/mol |
| IUPAC 名称 | 3-sulfanylheptyl acetate |
| InChIKey | JWESHEXXXWDVAQ-UHFFFAOYSA-N |
| UNII（FDA） | 4DR80W0YR1 |
| ChEBI 编号 | CHEBI:168942 |
| FEMA 编号 | 4289 |
| JECFA 编号 | 1708 |
| Molecular Weight | 190.31 |
|---|---|
| XLogP3 | 2.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Exact Mass | 190.10275099 |
| Monoisotopic Mass | 190.10275099 |
| Topological Polar Surface Area | 27.3 |
| Heavy Atom Count | 12 |
| Boiling Point | 242 °C |
|---|---|
| Density | 0.980-0.984 |
| Refractive Index | 1.457-1.463 |
3-MERCAPTOHEPTYL ACETATE; 548774-80-7; FEMA no. 4289; 1,3-Heptanedithiol, 1-acetate; 3-Mercaptoheptyl acetate [FHFI]; 1-Heptanol, 3-mercapto-, 1-acetate; 4DR80W0YR1; RefChem:502930; 3-sulfanylheptyl acetate; 3-mercaptoheptyl-acetate; UNII-4DR80W0YR1; 3-Mercapto-1-heptyl acetate; 3-sulanylheptyl acetate; SCHEMBL3244031; SCHEMBL31053838; DTXSID40970213
| 法规与食品接触 | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Candy, Onion, Tropical Fruit No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS 通报统计 | 100% (89 / 89) |
| GHS 通报统计 | 100% (89 / 89) |
|---|
乙酸3-巯基庚酯 的 CAS 号为 548774-80-7，分子式 C9H18O2S，分子量 190.10 g/mol。 UNII 4DR80W0YR1; ChEBI 168942; InChIKey JWESHEXXXWDVAQ-UHFFFAOYSA-N. Boiling Point: 242 °C; Density: 0.980-0.984; Refractive Index: 1.457-1.463.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 乙酸3-巯基庚酯