2-methyloctane-2-thiol

• ChemBase ID: 146543
• Molecular Formular: C9H20S
• Molecular Mass: 160.3201
• Monoisotopic Mass: 160.12857164
• SMILES: CCCCCCC(C)(C)S
• Canonical SMILES: CCCCCCC(S)(C)C
• InChI: InChI=1S/C9H20S/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3
• InChIKey: MPBLPZLNKKGCGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloctane-2-thiol
• IUPAC Traditional name: tert-nonanethiol
• Synonyms: tert-Nonanethiol; tert-Nonyl mercaptan, mixture of isomers; 叔壬基硫醇; 叔壬基硫醇，异构体混合物

Database IDs

• CAS Number: 25360-10-5
• EC Number: 246-896-9
• MDL Number: MFCD00059963
• PubChem SID: 24850343; 162240737
• PubChem CID: 520196

CALCULATED PROPERTIES

• Acid pKa: 9.990111
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.87998
• LogD (pH = 7.4): 3.8789587
• Log P: 3.8799932
• Molar Refractivity: 51.1219 cm^3
• Polarizability: 20.403582 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 188 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 0.856 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3336
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37-43
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H319-H335
• GHS Precautionary statements: P261-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
• RID/ADR: UN 3336 3/PG 3

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C9H20S

DETAILS

Sigma Aldrich - 171034

Packaging
250 mL in glass bottle
Legal Information
Product of Arkema Inc.