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

• ChemBase ID: 110590
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCC/C=C/CO
• Canonical SMILES: CCCC/C=C/CO
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3
• InChIKey: ASFYPVGAALGVNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-hept-2-en-1-ol; hept-2-en-1-ol
• IUPAC Traditional name: (2E)-hept-2-en-1-ol; hept-2-en-1-ol
• Synonyms: trans-2-Hepten-1-ol; 2-HEPTEN-1-OL; 反-2-庚烯-1-醇; 反式-2-庚烯-1-醇

Database IDs

• CAS Number: 22104-77-4; 33467-76-4
• EC Number: 251-534-8
• MDL Number: MFCD00014056
• Beilstein Number: 1720091
• PubChem SID: 24845051; 162090509
• PubChem CID: 5318017

CALCULATED PROPERTIES

• Acid pKa: 16.081474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9330138
• LogD (pH = 7.4): 1.9330138
• Log P: 1.9330138
• Molar Refractivity: 36.9005 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C/20 mmHg(lit.); 83°C/20mm
• Flash Point: 134.6 °F; 57 °C; 57°C(134°F)
• Density: 0.840; 0.844 g/mL at 20 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.442

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 36; 36/37/38
• Safety Statements: 23-26-37; 26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-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

Product Information

• Purity: ≥97.0% (GC); 96%, remainder mainly cis-isomer
• Empirical Formula (Hill Notation): C7H14O

DETAILS

MP Biomedicals - 05215634

MP Biomedicals Rare Chemical collection