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

• ChemBase ID: 147627
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC/C=C/CO
• Canonical SMILES: CC/C=C/CO
• InChI: InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+
• InChIKey: BTSIZIIPFNVMHF-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-pent-2-en-1-ol
• IUPAC Traditional name: (2E)-pent-2-en-1-ol
• Synonyms: trans-2-Penten-1-ol; 反-2-戊烯-1-醇

Database IDs

• CAS Number: 1576-96-1
• EC Number: 216-416-2
• MDL Number: MFCD00002926
• PubChem SID: 162241814; 24866567
• PubChem CID: 5364920

CALCULATED PROPERTIES

• Acid pKa: 16.08148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0438764
• LogD (pH = 7.4): 1.0438764
• Log P: 1.0438764
• Molar Refractivity: 27.6985 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-139.5 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 0.847 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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: 95%
• Linear Formula: C2H5CH=CHCH2OH

DETAILS

Sigma Aldrich - 424447

Packaging
5, 25 mL in glass bottle