heptane-1,7-diol

• ChemBase ID: 107107
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: OCCCCCCCO
• Canonical SMILES: OCCCCCCCO
• InChI: InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
• InChIKey: SXCBDZAEHILGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptane-1,7-diol
• IUPAC Traditional name: 1,7-heptanediol
• Synonyms: HEPTAMETHYLENE GLYCOL; 1,7-Dihydroxyheptane; 1,7-Heptanediol; Heptamethylene glycol; 1,7-Heptanediol; 七亚甲基二醇; 1,7-庚二醇

Database IDs

• CAS Number: 629-30-1
• EC Number: 211-085-0
• MDL Number: MFCD00002987
• Beilstein Number: 1633482
• PubChem SID: 24895156; 162093159; 24873968
• PubChem CID: 12381

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7023493
• LogD (pH = 7.4): 0.7023493
• Log P: 0.7023493
• Molar Refractivity: 37.8666 cm^3
• Polarizability: 14.86285 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17°C; 17-18°C; 17-19 °C(lit.)
• Boiling Point: 258-260°C; 259 °C(lit.); 259°C
• Flash Point: 113 °C; 127°C(260°F); 235.4 °F
• Density: 0.951 g/ml; 0.951 g/mL at 25 °C(lit.); 0.953
• Refractive Index: 1.4550; n20/D 1.455; n20/D 1.455(lit.)

Safety Information

• RTECS: MI9804000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: HO(CH2)7OH

DETAILS

MP Biomedicals - 05202582

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H2201

Packaging
10, 25 g in glass bottle