hept-1-en-3-ol

• ChemBase ID: 106709
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCCC(O)C=C
• Canonical SMILES: CCCCC(C=C)O
• InChI: InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
• InChIKey: PZKFYTOLVRCMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-1-en-3-ol
• IUPAC Traditional name: hept-1-en-3-ol
• Synonyms: 1-HEPTEN-3-OL; Butyl vinyl carbinol; 1-Hepten-3-ol; n-Butyl vinyl carbinol; 丁基乙烯基甲醇; 1-庚烯-3-醇

Database IDs

• CAS Number: 4938-52-7
• EC Number: 225-579-9
• MDL Number: MFCD00021940
• Beilstein Number: 1720340
• PubChem SID: 24866827; 24901981; 162093181
• PubChem CID: 21057
• FEMA ID: 4129
• Flavis Number: 2.155

CALCULATED PROPERTIES

• Acid pKa: 17.487646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0409074
• LogD (pH = 7.4): 2.0409076
• Log P: 2.0409076
• Molar Refractivity: 35.5688 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: 153-156 °C(lit.); 154-156°C
• Flash Point: 129.2 °F; 54 °C; 54°C(129°F)
• Density: 0.836; 0.836 g/mL at 25 °C(lit.)
• Refractive Index: 1.4330; n20/D 1.433; n20/D 1.433(lit.)

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: 10; 10-36/37/38
• Safety Statements: 16-26-36/37/39; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A; P261-P305 + P351 + P338
• 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: ≥97%; ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3(CH2)3CH(OH)CH=CH2

DETAILS

MP Biomedicals - 05201120

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W412901

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

Sigma Aldrich - 428973

Packaging
5 mL in glass bottle