3-methyl-3-sulfanylbutan-1-ol

• ChemBase ID: 125391
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: OCCC(S)(C)C
• Canonical SMILES: OCCC(S)(C)C
• InChI: InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
• InChIKey: GBCGIJAYTBMFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-sulfanylbutan-1-ol
• IUPAC Traditional name: 3-mercapto-3-methylbutan-1-ol
• Synonyms: 3-Mercapto-3-methylbutan-1-ol; 3-Mercapto-3-methylbutanol; 3-Mercapto-3-methylbutan-1-ol; 3-巯基-3-甲基丁醇; 3-巯基-3-甲基-1-丁醇

Database IDs

• CAS Number: 34300-94-2
• MDL Number: MFCD00101881
• PubChem SID: 162219741; 24901906
• PubChem CID: 520682
• Chemspider ID: 454169
• FEMA ID: 3854
• Wikipedia Title: 3-Mercapto-3-methylbutan-1-ol
• Flavis Number: 12.137

CALCULATED PROPERTIES

• Acid pKa: 9.969844
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.59223217
• LogD (pH = 7.4): 0.59116215
• Log P: 0.5922458
• Molar Refractivity: 34.603 cm^3
• Polarizability: 13.614884 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.985 g/mL at 20 °C
• Refractive Index: n20/D 1.480

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; R22 R41
• Safety Statements: 26-39; S26 S39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: Kosher
• Empirical Formula (Hill Notation): C5H12OS

DETAILS

Sigma Aldrich - W385409

Packaging
1 sample in glass bottle
25, 100 g in glass bottle