2-ethylhexane-1-thiol

• ChemBase ID: 141113
• Molecular Formular: C8H18S
• Molecular Mass: 146.29352
• Monoisotopic Mass: 146.11292158
• SMILES: CCCCC(CC)CS
• Canonical SMILES: CCCCC(CS)CC
• InChI: InChI=1S/C8H18S/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
• InChIKey: UCJMHYXRQZYNNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexane-1-thiol
• IUPAC Traditional name: 2-ethylhexane-1-thiol
• Synonyms: 2-Ethyl-1-hexanethiol; 2-Ethylhexylmercaptan; 2-Ethylhexanethiol; 2-乙基-1-己硫醇; 2-乙基己基硫醇; 2-乙基己硫醇

Database IDs

• CAS Number: 7341-17-5
• EC Number: 230-854-1
• MDL Number: MFCD00039654
• PubChem SID: 162235348; 24885020
• PubChem CID: 110968

CALCULATED PROPERTIES

• Acid pKa: 10.172762
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7553616
• LogD (pH = 7.4): 3.7546906
• Log P: 3.7553701
• Molar Refractivity: 46.4381 cm^3
• Polarizability: 18.554716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 140 °F; 60 °C
• Density: 0.843 g/mL at 25 °C
• Refractive Index: n20/D 1.457

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36-43-52/53
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H319-H334-H412
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3336 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H18S

DETAILS

Sigma Aldrich - 669148

Packaging
25, 100 g in glass bottle