(2R)-heptan-2-ol

• ChemBase ID: 151131
• 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-/m1/s1
• InChIKey: CETWDUZRCINIHU-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6033-24-5
• MDL Number: MFCD00065956
• Beilstein Number: 1719090
• PubChem SID: 162245289; 24846030; 24865588
• PubChem CID: 6992611

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

• Boiling Point: 74-75 °C/23 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.818 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.419(lit.)
• Optical Rotation: [α]20/D -9.5±0.5°, neat(lit.); [α]20/D -9.5°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 95%
• Grade: purum
• Optical Purity: enantiomeric ratio: >99:1 (GC)
• Linear Formula: CH3(CH2)4CH(OH)CH3

DETAILS

Sigma Aldrich - 408697

Packaging
1 g in glass bottle

Sigma Aldrich - 07225

Application
Used in resolving the diastereoisomeric mixture of a key intermediate in the synthesis of strong vasopressin V2 receptor agonist.1