heptan-3-ol

• ChemBase ID: 109028
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCCC(O)CC
• Canonical SMILES: CCCCC(CC)O
• InChI: InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
• InChIKey: RZKSECIXORKHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-3-ol
• IUPAC Traditional name: 3-heptanol
• Synonyms: BUTYLETHYLCARBINOL; 3-Heptanol; Butyl ethyl carbinol; 3-Heptanol; 丁基乙基甲醇; 3-庚醇

Database IDs

• CAS Number: 589-82-2
• EC Number: 209-661-1
• MDL Number: MFCD00004586
• Beilstein Number: 1719067
• PubChem SID: 162094728; 24846909; 24874005; 24901775
• PubChem CID: 11520
• CHEMBL: 452729
• Chemspider ID: 11036
• FEMA ID: 3547
• Unique Ingredient Identifier: 12YBT48HMK
• Wikipedia Title: 3-Heptanol
• Council of Europe Number: 544
• Flavis Number: 2.044

CALCULATED PROPERTIES

• Acid pKa: 18.251225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.188988
• LogD (pH = 7.4): 2.188988
• Log P: 2.188988
• Molar Refractivity: 35.6787 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70°C
• Boiling Point: 156°C; 66 °C/20 mmHg(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.818 g/mL at 25 °C(lit.); 0.8224 g/ml
• Refractive Index: n20/D 1.421(lit.); n20/D 1.422
• Organoleptic: banana; butter; herbaceous; coffee; vegetable; meaty; minty

Safety Information

• RTECS: MJ3150000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22; R:22-36/37/38
• Safety Statements: 23-24/25; S:25-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• 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: ≥98%; ≥98.0% (GC); 99%
• Grade: NI; purum
• Linear Formula: CH3(CH2)3CH(OH)CH2CH3

DETAILS

MP Biomedicals - 05209584

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W354708

Biochem/physiol Actions
Odor at 1.0%
Taste at 2 ppm
Other Notes
Natural occurrence: Banana cranberry papaya potato, malt, peppermint, Scotch spearmint, butter, cooked beef, coffee and brandy.
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

Sigma Aldrich - 109363

Packaging
25, 500 mL in glass bottle