pentane-1-thiol

• ChemBase ID: 109437
• Molecular Formular: C5H12S
• Molecular Mass: 104.21378
• Monoisotopic Mass: 104.06597138
• SMILES: CCCCCS
• Canonical SMILES: CCCCCS
• InChI: InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3
• InChIKey: ZRKMQKLGEQPLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentane-1-thiol
• IUPAC Traditional name: 1-pentanethiol
• Synonyms: N-AMYL MERCAPTAN; Mercaptan C5; Amyl mercaptan; Pentyl mercaptan; 1-Pentanethiol; n-Amyl mercaptan; n-Pentyl mercaptan; PT; 戊硫醇; 正戊硫醇; 1-戊硫醇

Database IDs

• CAS Number: 110-66-7
• EC Number: 203-789-1
• MDL Number: MFCD00004907
• Beilstein Number: 1730979
• PubChem SID: 24898891; 162095190
• PubChem CID: 8067
• FEMA ID: 4333
• Flavis Number: 12.191

CALCULATED PROPERTIES

• Acid pKa: 10.200826
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.501252
• LogD (pH = 7.4): 2.500623
• Log P: 2.50126
• Molar Refractivity: 32.7645 cm^3
• Polarizability: 13.014281 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76°C
• Boiling Point: 125-126°C; 126 °C(lit.)
• Flash Point: 18 °C; 18°C(64°F); 64.4 °F
• Density: 0.84 g/mL at 25 °C(lit.); 0.841
• Refractive Index: 1.4460; n20/D 1.446(lit.)
• Vapor Pressure: 27.4 mmHg ( 37.7 °C)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: SA3150000
• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1111; UN1111
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/22; 11-20/22-36/37/38
• Safety Statements: 16-23-24/25; 16-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H332; H225-H302-H332-H315-H319-H335
• GHS Precautionary statements: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1111 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3(CH2)4SH

DETAILS

MP Biomedicals - 05211066

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P7908

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W433300

Packaging
1 kg in glass bottle
1 sample in glass bottle