9-sulfanylnonan-1-ol

• ChemBase ID: 141568
• Molecular Formular: C9H20OS
• Molecular Mass: 176.3195
• Monoisotopic Mass: 176.12348626
• SMILES: C(CCCCO)CCCCS
• Canonical SMILES: OCCCCCCCCCS
• InChI: InChI=1S/C9H20OS/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
• InChIKey: FXFJFNVBVKPAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-sulfanylnonan-1-ol
• IUPAC Traditional name: 9-sulfanylnonan-1-ol
• Synonyms: 9-Mercapto-nonan-1-ol; 9-Mercapto-1-nonanol; 9-巯基-1-壬醇

Database IDs

• CAS Number: 131215-92-4
• MDL Number: MFCD11044866
• PubChem SID: 162235802
• PubChem CID: 46201499

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.842848
• LogD (pH = 7.4): 2.842219
• Log P: 2.8428562
• Molar Refractivity: 53.0972 cm^3
• Polarizability: 20.986073 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.939 g/mL at 25 °C
• Refractive Index: n20/D 1.483

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: 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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H20OS

DETAILS

Sigma Aldrich - 698768

Packaging
1 g in glass bottle