(2E)-non-2-en-1-ol

• ChemBase ID: 149734
• Molecular Formular: C9H18O
• Molecular Mass: 142.23862
• Monoisotopic Mass: 142.1357652
• SMILES: CCCCCC/C=C/CO
• Canonical SMILES: CCCCCC/C=C/CO
• InChI: InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+
• InChIKey: NSSALFVIQPAIQK-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-non-2-en-1-ol
• IUPAC Traditional name: (2E)-non-2-en-1-ol
• Synonyms: trans-2-Nonen-1-ol; 反-2-壬烯-1-醇

Database IDs

• CAS Number: 31502-14-4
• EC Number: 250-662-1
• MDL Number: MFCD00014058
• PubChem SID: 162243896; 24901677
• PubChem CID: 5364941
• FEMA ID: 3379
• Council of Europe Number: 10292
• Flavis Number: 2.09

CALCULATED PROPERTIES

• Acid pKa: 16.081474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8221512
• LogD (pH = 7.4): 2.8221512
• Log P: 2.8221512
• Molar Refractivity: 46.1025 cm^3
• Polarizability: 17.702093 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/12 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 0.84 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Organoleptic: melon; fatty; waxy; sweet; violet; vegetable

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)5CH=CHCH2OH

DETAILS

Sigma Aldrich - W337900

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle