α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide (CAS 54957-02-7) — formula C8H18OS2, molecular weight 194.4; category organic chemicals.
| CAS Number | 54957-02-7 |
|---|---|
| Molecular Formula | C8H18OS2 |
| Molecular Weight | 194.4 |
| Boiling Point | 85.00 to 88.00 °C. @ 0.40 mm Hg |
| LogP | 2.2 |
| Applications | Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index |
| Category | Organic Chemicals |
Documented applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index.
α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide is a carbon-based organic compound with CAS registry number 54957-02-7 and molecular formula C8H18OS2 (molecular weight 194.4), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 54957-02-7
Its molecular formula C8H18OS2 comprises 8 C, 18 H, 1 O, 2 S atoms.
Also known as: α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide · a-Methyl-β-hydroxypropyl a-methyl-β-mercaptopropyl sulfide
Category: organic chemicals
The CAS registry number of α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide is 54957-02-7.
Molecular formula C8H18OS2, molecular weight 194.4.
It is also registered under: α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide, a-Methyl-β-hydroxypropyl a-methyl-β-mercaptopropyl sulfide.
Recorded applications: Use Classification: Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes, Flavoring Agents -> JECFA Flavorings Index.
Category: Organic Chemicals.
Independent reference data for α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide (CAS 54957-02-7), compiled from public chemistry databases.
| CAS Registry Number | 54957-02-7 |
|---|---|
| PubChem CID | 62090 |
| Molecular formula | C8H18OS2 |
| IUPAC name | 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol |
| UNII (FDA) | T27YXW53EF |
| FEMA number | 3509 |
| JECFA number | 547 |
| Molecular Weight | 194.4 |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 194.07990754 |
| Monoisotopic Mass | 194.07990754 |
| Topological Polar Surface Area | 46.5 |
| Heavy Atom Count | 11 |
| Boiling Point | 85.00 to 88.00 °C. @ 0.40 mm Hg |
|---|---|
| Boiling Point | 85-88 °C (0.4 mm Hg) |
| Density | 1.040-1.050 |
| Refractive Index | 1.512-1.522 |
3-((2-Mercapto-1-methylpropyl)thio)-2-butanol; 54957-02-7; FEMA No. 3509; roasted butanol; UNII-T27YXW53EF; T27YXW53EF; 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol; 2-Butanol, 3-((2-mercapto-1-methylpropyl)thio)-; THIONOL 966; 3-[(3-SULFANYLBUTAN-2-YL)SULFANYL]BUTAN-2-OL; DTXSID90866455; 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-; .ALPHA.-METHYL-.BETA.-HYDROXYPROPYL.ALPHA.-METHYL-.BETA.-MERCAPTOPROPYL SULFIDE [FHFI]; .ALPHA.-METHYL-.BETA.-MERCAPTOPROPYL .ALPHA.'-METHYL-.BETA.'-HYDROXYPROPYL SULFIDE; 3-((3-Sulfanylbutan-2-yl)sulfanyl)butan-2-ol; RefChem:91981
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent |
|---|---|
| GHS notification summary | 87.9% (80 / 91) |
| GHS notification summary | 87.9% (80 / 91) |
|---|---|
| Reported hazard statements | H335 (12.1%) |
This chemical does not meet GHS hazard criteria for 87.9% (80 of 91) of all reports.
H335 (12.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
α-Methyl-β-hydroxypropyl-α-Methyl-β-Mercapto propyl sulfide · CAS 54957-02-7 · C8H18OS2. UNII T27YXW53EF. Boiling Point: 85.00 to 88.00 °C. @ 0.40 mm Hg; Boiling Point: 85-88 °C (0.4 mm Hg); Density: 1.040-1.050.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
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