(3S)-octan-3-ol

• ChemBase ID: 140917
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCCC[C@H](CC)O
• Canonical SMILES: CCCCC[C@H](CC)O
• InChI: InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m0/s1
• InChIKey: NMRPBPVERJPACX-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-octan-3-ol
• IUPAC Traditional name: (3S)-octan-3-ol
• Synonyms: (S)-(+)-3-Octanol; (S)-(+)-3-辛醇

Database IDs

• CAS Number: 22658-92-0
• MDL Number: MFCD06797294
• PubChem SID: 162235155
• PubChem CID: 6999002

CALCULATED PROPERTIES

• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.251219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6335566
• LogD (pH = 7.4): 2.6335566
• Log P: 2.6335566
• Molar Refractivity: 40.2797 cm^3

PROPERTIES

Physical Property

• Boiling Point: 174-176 °C
• Flash Point: 154.4 °F; 68 °C
• Density: 0.819 g/mL at 25 °C
• Refractive Index: n20/D 1.426

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)4CH(OH)CH2CH3

DETAILS

Sigma Aldrich - 666718

Packaging
25 g in poly bottle
5 g in glass bottle