hepta-1,6-dien-4-ol

• ChemBase ID: 45248
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C=CCC(O)CC=C
• Canonical SMILES: C=CCC(CC=C)O
• InChI: InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2
• InChIKey: UTGFOWQYZKTZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hepta-1,6-dien-4-ol
• IUPAC Traditional name: hepta-1,6-dien-4-ol
• Synonyms: 1,6-Heptadien-4-ol; 1,6-HEPTADIEN-4-OL; 1,6-Heptadiene-4-ol; 1,6-庚二烯-4-醇

Database IDs

• CAS Number: 2883-45-6
• EC Number: 220-742-0
• MDL Number: MFCD00008663
• PubChem SID: 24847035; 162050011
• PubChem CID: 17902

CALCULATED PROPERTIES

• Acid pKa: 18.467867
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.581012
• LogD (pH = 7.4): 1.581012
• Log P: 1.581012
• Molar Refractivity: 35.7669 cm^3
• Polarizability: 13.774874 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 151 °C(lit.)
• Flash Point: 104 °F; 40 °C
• Density: 0.864 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.45(lit.)

Safety Information

• Storage Warning: FLAMMABLE
• RTECS: MI5450000
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: false
• 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: 97%
• Linear Formula: H2C=CHCH2CH(OH)CH2CH=CH2

DETAILS

MP Biomedicals - 05221988

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111589

Packaging
5, 25 g in glass bottle