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

• ChemBase ID: 141932
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC/C=C/CO
• Canonical SMILES: CCCCC/C=C/CO
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
• InChIKey: AYQPVPFZWIQERS-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-oct-2-en-1-ol
• IUPAC Traditional name: (2E)-oct-2-en-1-ol
• Synonyms: trans-2-Octen-1-ol; 反式-2-辛烯-1-醇

Database IDs

• CAS Number: 18409-17-1
• EC Number: 242-288-2
• MDL Number: MFCD00014057
• Beilstein Number: 1720707
• PubChem SID: 24901928; 162236164; 24878754
• PubChem CID: 5318599
• FEMA ID: 3887

CALCULATED PROPERTIES

• Acid pKa: 16.081474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3775823
• LogD (pH = 7.4): 2.3775823
• Log P: 2.3775823
• Molar Refractivity: 41.5015 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless
• Boiling Point: 85-87 °C/10 mmHg(lit.); 88°C/11mm
• Flash Point: 197.6 °F; 85°C(185°F); 92 °C
• Density: 0.843 g/mL at 25 °C(lit.); 0.850
• Refractive Index: 1.4465; n20/D 1.4460(lit.)
• Organoleptic: vegetable; citrus; fruity; green; meaty; earthy

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; 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%
• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3(CH2)4CH=CHCH2OH

DETAILS

Sigma Aldrich - 547115

Packaging
25 g in glass bottle

Sigma Aldrich - W388718

Biochem/physiol Actions
Odor at 1.0%
Taste at 1-5 ppm
Other Notes
Natural occurrence: Apple, bilberry, guava, orange, melon, peas, potato, chicken, cognac, rum and mushroom.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle

REFERENCES

• Starting material for a total synthesis of the antibiotic (-)-methylenolactocin by palladium-catalyzed construction of an ɑ-methylene--butyrolactone in optically active form: J. Org. Chem., 60, 1087 (1995).