(2S)-hex-5-en-2-ol

• ChemBase ID: 144705
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C[C@@H](CCC=C)O
• Canonical SMILES: C=CCC[C@@H](O)C
• InChI: InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3/t6-/m0/s1
• InChIKey: LNPNXWKVAFKIBX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-hex-5-en-2-ol
• IUPAC Traditional name: (2S)-hex-5-en-2-ol
• Synonyms: (S)-(+)-5-Hexen-2-ol; (S)-(+)-5-己烯-2-醇

Database IDs

• CAS Number: 17397-24-9
• MDL Number: MFCD03701537
• PubChem SID: 162238917; 24879717
• PubChem CID: 11848710

CALCULATED PROPERTIES

• Acid pKa: 17.804722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3624777
• LogD (pH = 7.4): 1.3624777
• Log P: 1.3624777
• Molar Refractivity: 31.1988 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.828 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4320(lit.)
• Optical Rotation: [α]20/D +15.0°, c = 1 in chloroform

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: 97%
• Optical Purity: 99.3%
• Linear Formula: CH2=CHCH2CH2CH(OH)CH3

DETAILS

Sigma Aldrich - 558044

Packaging
1 g in glass bottle