(3E)-hex-3-en-1-ol

• ChemBase ID: 104935
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC/C=C/CCO
• Canonical SMILES: OCC/C=C/CC
• InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3
• InChIKey: UFLHIIWVXFIJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-hex-3-en-1-ol; hex-3-en-1-ol
• IUPAC Traditional name: 3-hexene-1-ol; 3-hexenol
• Synonyms: trans-3-Hexenol; trans-3-Hexen-1-ol; 4-DIMETHYLAMINO-1-NAPHTHYLISOTHIOCYANATE; 3-HEXEN-1-OL TECHNICAL GRADE; 反-3-己烯醇; 反式-3-己烯-1-醇; 反-3-己烯醇

Database IDs

• CAS Number: 928-97-2; 29711-79-3
• EC Number: 249-800-3; 213-193-3
• MDL Number: MFCD00002960
• Beilstein Number: 1719713
• Merck Index: 144700
• PubChem SID: 24902033; 162091844; 24853452
• PubChem CID: 5284503
• FEMA ID: 4356

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3325377
• LogD (pH = 7.4): 1.3325377
• Log P: 1.3325377
• Molar Refractivity: 32.4535 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: 156°C; 60-61°C/12mm; 61-62 °C/12 mmHg(lit.)
• Flash Point: 138.2 °F; 58°C(136°F); 59 °C
• Density: 0.8 g/ml; 0.817 g/mL at 25 °C(lit.); 0.845
• Refractive Index: 1.4390; n20/D 1.439(lit.)
• Organoleptic: apple; fatty; green

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36; R:10; R:36/37/38
• Safety Statements: 26; S:20-25-26-37/39; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 97%
• Grade: Kosher; TECHNICAL
• Contains: 0.1% alpha-tocopherol, synthetic as antioxidant; 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: C2H5CH=CHCH2CH2OH

DETAILS

MP Biomedicals - 05215553

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W435600

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

Sigma Aldrich - 224715

Packaging
5, 25 g in glass bottle