6-methylhept-5-en-2-ol

• ChemBase ID: 108258
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC(O)CCC=C(C)C
• Canonical SMILES: CC(CCC=C(C)C)O
• InChI: InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
• InChIKey: OHEFFKYYKJVVOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylhept-5-en-2-ol
• IUPAC Traditional name: 6-methyl-5-hepten-2-ol; sulcatol
• Synonyms: 6-Methyl-5-hepten-2-ol; (±)-6-Methyl-5-hepten-2-ol; 2-METHYL-2-HEPTEN-6-OL; 6-甲基-5-庚烯-2-醇; (±)-6-甲基-5-庚烯基-2-醇

Database IDs

• CAS Number: 1569-60-4; 4630-06-2
• EC Number: 216-377-1; 200-838-9
• MDL Number: MFCD00004561
• Beilstein Number: 1720072; 1720073
• PubChem SID: 24902060; 162094289; 24851720
• PubChem CID: 20745
• Flavis Number: 2.124

CALCULATED PROPERTIES

• Acid pKa: 17.80471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9924738
• LogD (pH = 7.4): 1.992474
• Log P: 1.992474
• Molar Refractivity: 41.1543 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C/14 mmHg(lit.); 78-80°C/15mm
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C
• Density: 0.84; 0.844 g/mL at 25 °C(lit.)
• Refractive Index: 1.4480; n20/D 1.448(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 23-24/25-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H351
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P281

Product Information

• Purity: ≥99%; 98%; 99%
• Linear Formula: (CH3)2C=CHCH2CH2CH(OH)CH3

DETAILS

MP Biomedicals - 05206704

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 195871

Packaging
25 g in glass bottle

Sigma Aldrich - W511404

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