(2R)-4-methylpentan-2-ol

• ChemBase ID: 144706
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: C[C@H](CC(C)C)O
• Canonical SMILES: CC(C[C@H](O)C)C
• InChI: InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1
• InChIKey: WVYWICLMDOOCFB-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methylpentan-2-ol
• IUPAC Traditional name: (2R)-4-methylpentan-2-ol
• Synonyms: (R)-(-)-4-Methyl-2-pentanol; (R)-(-)-4-甲基-2-戊醇

Database IDs

• CAS Number: 16404-54-9
• MDL Number: MFCD03093077
• Beilstein Number: 1718992
• PubChem SID: 24879718; 162238918
• PubChem CID: 6999987

CALCULATED PROPERTIES

• Acid pKa: 18.004978
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.508916
• LogD (pH = 7.4): 1.508916
• Log P: 1.508916
• Molar Refractivity: 31.1023 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-131°C; 132 °C(lit.)
• Flash Point: 105.8 °F; 41 °C; 41°C(105°F)
• Density: 0.802; 0.802 g/mL at 25 °C(lit.)
• Refractive Index: 1.4110; n20/D 1.4630(lit.)
• Optical Rotation: [α]22/D -18.5°, c = 1% in chloroform; -21 (neat)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 2053; UN2053
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20-37-66; 10-37
• Safety Statements: 24/25; 46
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H332-H335; H226-H335-H303-H313
• GHS Precautionary statements: P261; P262
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2053 3/PG 3
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Purity: 97%; 99%
• Optical Purity: 99% (ee) (GLC)
• Linear Formula: (CH3)2CHCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 558052

Packaging
1 g in glass bottle