Isobutyl 3-methylsulfanylbutanoate (CAS 127931-21-9) — formula C9H18O2S, molecular weight 190.31; category organic chemicals.
| CAS Number | 127931-21-9 |
|---|---|
| Molecular Formula | C9H18O2S |
| Molecular Weight | 190.31 |
| Boiling Point | 93-96 °C |
| LogP | 2.5 |
| Category | Organic Chemicals |
Isobutyl 3-methylsulfanylbutanoate is a carbon-based organic compound with CAS registry number 127931-21-9 and molecular formula C9H18O2S (molecular weight 190.31), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 127931-21-9
Its molecular formula C9H18O2S comprises 9 C, 18 H, 2 O, 1 S atoms.
Also known as: Isobutyl 3-methylsulfanylbutanoate
Category: organic chemicals
The CAS registry number of Isobutyl 3-methylsulfanylbutanoate is 127931-21-9.
Molecular formula C9H18O2S, molecular weight 190.31.
It is also registered under: Isobutyl 3-methylsulfanylbutanoate.
Category: Organic Chemicals.
Independent reference data for Isobutyl 3-methylsulfanylbutanoate (CAS 127931-21-9), compiled from public chemistry databases.
| CAS Registry Number | 127931-21-9 |
|---|---|
| PubChem CID | 54281757 |
| Molecular formula | C9H18O2S |
| IUPAC name | 2-methylpropyl 3-methylsulfanylbutanoate |
| UNII (FDA) | 3JQI3X5245 |
| FEMA number | 4150 |
| JECFA number | 1677 |
| Molecular Weight | 190.31 |
|---|---|
| XLogP3 | 2.5 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 190.10275099 |
| Monoisotopic Mass | 190.10275099 |
| Topological Polar Surface Area | 51.6 |
| Heavy Atom Count | 12 |
| Boiling Point | 93-96 °C |
|---|---|
| Density | 0.968-0.972 |
| Refractive Index | 1.453-1.469 |
FEMA No. 4150; Isobutyl 3-(methylthio)butyrate; 2-Methylpropyl 3-(methylthio) butanoate; 3JQI3X5245; Butanoic acid, 3-(methylthio)-, 2-methylpropyl ester; 2-METHYLPROPYL 3-(METHYLTHIO)BUTANOATE; ISOBUTYL 3-METHYLTHIOBUTYRATE; RefChem:791600; (+\/-)-Isobutyl 3-methylthiobutyrate; Isobutyl 3-methylthiobutyrate, (+-)-; (+-)-ISOBUTYL 3-METHYLTHIOBUTYRATE; (+/-)-Isobutyl 3-methylthiobutyrate; 127931-21-9; 2-methylpropyl 3-methylsulfanylbutanoate; 2-methylpropyl 3-(methylsulfanyl)butanoate; UNII-3JQI3X5245
| Regulatory & Food Contact | FDA Substance added to food: FLAVORING AGENT OR ADJUVANT FLAVOURING_AGENT: Flavouring Agent Flavoring Agents Fruit No safety concern at current levels of intake when used as a flavouring agent TRS 947-JECFA68/ |
|---|
Isobutyl 3-methylsulfanylbutanoate · CAS 127931-21-9 · C9H18O2S. UNII 3JQI3X5245. Boiling Point: 93-96 °C; Density: 0.968-0.972; Refractive Index: 1.453-1.469.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.