3-methylbutane-1-thiol

• ChemBase ID: 123306
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: SCCC(C)C
• Canonical SMILES: SCCC(C)C
• InChI: InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
• InChIKey: GIJGXNFNUUFEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutane-1-thiol
• IUPAC Traditional name: isoamylthiol
• Synonyms: Isoamyl mercaptan; 3-Methyl-1-butanethiol; 3-methylbutane-1-thiol; 3-Methylbutanethiol; Isopentyl mercaptan; 异戊硫醇; 3-甲基-1-丁硫醇; 异戊基硫醇

Database IDs

• CAS Number: 541-31-1
• EC Number: 208-774-3
• MDL Number: MFCD00004899
• Beilstein Number: 635659
• PubChem SID: 24901907; 162217659; 24847251
• PubChem CID: 10925
• FEMA ID: 3858
• Flavis Number: 12.171

CALCULATED PROPERTIES

• Acid pKa: 10.198551
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.3437023
• LogD (pH = 7.4): 2.34307
• Log P: 2.3437104
• Molar Refractivity: 32.7121 cm^3
• Polarizability: 13.014284 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C(lit.); 117-118°C
• Flash Point: 18 °C; 19°C(66°F); 64.4 °F
• Density: 0.835; 0.835 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.4432(lit.)
• Vapor Pressure: 41.4 mmHg ( 37.7 °C)
• Hydrophobicity(logP): 2.632

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1228; UN1111
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22; 11-36/37/38
• Safety Statements: 16-26-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H332; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1228 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 97%
• Linear Formula: (CH3)2CHCH2CH2SH

DETAILS

Sigma Aldrich - W385808

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 115924

Packaging
5 g in glass bottle