3-sulfanylbutan-2-ol

• ChemBase ID: 137279
• Molecular Formular: C4H10OS
• Molecular Mass: 106.1866
• Monoisotopic Mass: 106.04523594
• SMILES: CC(C(C)S)O
• Canonical SMILES: CC(C(O)C)S
• InChI: InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3
• InChIKey: MJQWABQELVFQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbutan-2-ol
• IUPAC Traditional name: 3-sulfanylbutan-2-ol
• Synonyms: 3-sulfanylbutan-2-ol; 3-Mercapto-2-butanol, mixture of isomers; 2-Mercapto-3-butanol, mixture of isomers; 3-巯基-2-丁醇，异构体混合物; 2-巯基-3-丁醇

Database IDs

• CAS Number: 37887-04-0; 54812-86-1
• EC Number: 253-701-0
• MDL Number: MFCD00010271
• PubChem SID: 162231543; 24901742; 24856037
• PubChem CID: 62087
• FEMA ID: 3502
• Council of Europe Number: 760
• Flavis Number: 12.024

CALCULATED PROPERTIES

• Acid pKa: 9.838854
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.6940902
• LogD (pH = 7.4): 0.6926443
• Log P: 0.69410866
• Molar Refractivity: 29.546 cm^3
• Polarizability: 11.773973 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53 °C/10 mmHg(lit.); 59-61 °C/10 mmHg(lit.)
• Flash Point: 134.6 °F; 143.6 °F; 57 °C; 62 °C
• Density: 0.999 g/mL at 25 °C(lit.); 1.013 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4779(lit.); n20/D 1.48(lit.)
• Hydrophobicity(logP): 0.292
• Organoleptic: sulfurous; alliaceous (onion, garlic); meaty

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 97%
• Grade: FG; Halal; Kosher
• Linear Formula: CH3CH(OH)CH(SH)CH3; CH3CH(SH)CH(OH)CH3

DETAILS

Sigma Aldrich - W350206

Biochem/physiol Actions
Taste at 4 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle