(2S)-heptan-2-ol

• ChemBase ID: 147661
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CCCCC[C@H](C)O
• Canonical SMILES: CCCCC[C@@H](O)C
• InChI: InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
• InChIKey: CETWDUZRCINIHU-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-heptan-2-ol
• IUPAC Traditional name: (2S)-heptan-2-ol
• Synonyms: (S)-(+)-2-Heptanol; (S)-(+)-2-庚醇

Database IDs

• CAS Number: 6033-23-4
• EC Number: 14,4662
• MDL Number: MFCD00065003
• PubChem SID: 24860798; 162241848
• PubChem CID: 2724897

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

• Apperance: Liquid
• Boiling Point: 149-150 °C(lit.); 160-162°C
• Flash Point: 147.2 °F; 59°C(138°F); 64 °C
• Density: 0.815; 0.815 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.421(lit.)
• Vapor Pressure: 1 mmHg ( 15 °C)
• Vapor Density: 4 (vs air)
• Optical Rotation: [α]24/D +10°, neat

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 21-36; 36/37/38
• Safety Statements: 23-26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H319-H226; H315-H319-H335
• GHS Precautionary statements: P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 97% (GLC)
• Linear Formula: CH3(CH2)4CH(OH)CH3

DETAILS

Sigma Aldrich - 340332

Packaging
1 g in glass bottle