heptan-2-ol

• ChemBase ID: 74505
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: OC(CCCCC)C
• Canonical SMILES: CCCCCC(O)C
• InChI: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
• InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptan-2-ol
• IUPAC Traditional name: 2-heptanol
• Synonyms: s-Heptyl alcohol; 2-Heptanol; Methyl pentyl carbinol; 2-Heptanol; 2-Hydroxyheptane; Heptan-2-ol; n-Amyl methyl carbinol; Methyl n-pentyl carbinol; (±)-2-Heptanol; AMYL METHYL CARBINOL; 甲基戊基甲醇; 2-庚醇; (+/-)-2-庚醇

Database IDs

• CAS Number: 543-49-7
• EC Number: 208-844-3
• MDL Number: MFCD00004587
• Beilstein Number: 1719088
• Merck Index: 144662
• PubChem SID: 24873992; 162039424; 24901612; 24895544
• PubChem CID: 10976
• CHEMBL: 449522
• Chemspider ID: 10511
• FEMA ID: 3288
• Unique Ingredient Identifier: E12FIG07JK
• Wikipedia Title: 2-Heptanol
• Council of Europe Number: 554
• Flavis Number: 2.045

CALCULATED PROPERTIES

• Acid pKa: 17.683062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1110344
• LogD (pH = 7.4): 2.1110344
• Log P: 2.1110344
• Molar Refractivity: 35.7557 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

• Solubility: 3.3 g/L in water; soluble in ethanol, diethyl ether
• Boiling Point: 159 °C; 160-162 °C(lit.); 160-162°C; 160-162°C
• Flash Point: 140 °F; 59°C(138°F); 60 °C; 60°C; 71 °C
• Density: 0.817; 0.817 g/mL; 0.817 g/mL at 25 °C(lit.); 0.819
• Refractive Index: 1.4210; n20/D 1.420; n20/D 1.420(lit.)
• Viscosity: 3.955 mPa·s
• Organoleptic: oily; earthy

Safety Information

• Storage Warning: Flammable/Harmful
• RTECS: MJ2975000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 21; 21-36
• Safety Statements: 23-26-36/37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312; H311-H319-H226
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥99.0% (GC); 97%; 98%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: CH3(CH2)4CH(OH)CH3

DETAILS

MP Biomedicals - 05204119

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W328804

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
4, 8 kg in steel drum

Sigma Aldrich - H3003

Packaging
25, 100 g in glass bottle