S-methyl 3-methylbutanethioate (CAS 23747-45-7) — formula C6H12OS, molecular weight 132.06 g/mol; category organic chemicals.
| CAS Number | 23747-45-7 |
|---|---|
| Molecular Formula | C6H12OS |
| Molecular Weight | 132.06 g/mol |
| Boiling Point | 157.00 to 158.00 °C. @ 760.00 mm Hg |
| LogP | 1.9 |
| Applications | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanethioic acid, 3-methyl-, S-methyl ester: ACTIVE |
| Category | Organic Chemicals |
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanethioic acid, 3-methyl-, S-methyl ester: ACTIVE.
S-methyl 3-methylbutanethioate is a carbon-based organic compound with CAS registry number 23747-45-7 and molecular formula C6H12OS (molecular weight 132.06 g/mol), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 23747-45-7
Its molecular formula C6H12OS comprises 6 C, 12 H, 1 O, 1 S atoms.
Also known as: S-methyl 3-methylbutanethioate · 3-甲基硫代丁酸甲酯
Category: organic chemicals
The CAS registry number of S-methyl 3-methylbutanethioate is 23747-45-7.
Molecular formula C6H12OS, molecular weight 132.06 g/mol.
It is also registered under: S-methyl 3-methylbutanethioate, 3-甲基硫代丁酸甲酯.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index, Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, General Manufacturing Information: Butanethioic acid, 3-methyl-, S-methyl ester: ACTIVE.
Category: Organic Chemicals.
Independent reference data for S-methyl 3-methylbutanethioate (CAS 23747-45-7), compiled from public chemistry databases.
| CAS Registry Number | 23747-45-7 |
|---|---|
| PubChem CID | 90246 |
| Molecular formula | C6H12OS |
| Molecular weight | 132.06 g/mol |
| IUPAC name | S-methyl 3-methylbutanethioate |
| InChIKey | MPLWTJZAFOVXKP-UHFFFAOYSA-N |
| UNII (FDA) | UB23WZ59H0 |
| ChEBI ID | CHEBI:89436 |
| FEMA number | 3864 |
| JECFA number | 487 |
| Molecular Weight | 132.23 |
|---|---|
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Exact Mass | 132.06088618 |
| Monoisotopic Mass | 132.06088618 |
| Topological Polar Surface Area | 42.4 |
| Heavy Atom Count | 8 |
| Boiling Point | 157.00 to 158.00 °C. @ 760.00 mm Hg |
|---|---|
| Boiling Point | 157 °C |
| Density | 0.935-0.940 |
| Refractive Index | 1.455-1.461 |
S-Methyl 3-methylbutanethioate; 23747-45-7; s-methyl thioisovalerate; Butanethioic acid, 3-methyl-, S-methyl ester; Methanethiol isovalerate; S-Methyl 3-methylthiobutyrate; UNII-UB23WZ59H0; UB23WZ59H0; EINECS 245-863-6; METHYLTHIOL ISOVALERATE; DTXSID3066928; FEMA NO. 3864; 3-METHYL-1-(METHYLSULFANYL)BUTAN-1-ONE; S-METHYL 3-METHYLBUTANETHIOATE [FHFI]; BUTYRIC ACID, 3-METHYLTHIO-, S-METHYL ESTER; RefChem:180678
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Dairy No safety concern at current levels of intake when used as a flavouring agent |
|---|
| Reported hazard statements | H226 (100%) |
|---|
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
S-methyl 3-methylbutanethioate is identified by CAS 23747-45-7, molecular formula C6H12OS and molecular weight 132.06 g/mol. UNII UB23WZ59H0; ChEBI 89436; InChIKey MPLWTJZAFOVXKP-UHFFFAOYSA-N. Boiling Point: 157.00 to 158.00 °C. @ 760.00 mm Hg; Boiling Point: 157 °C; Density: 0.935-0.940.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 3-甲基硫代丁酸甲酯