(1R)-1-phenylbutan-1-ol

• ChemBase ID: 145055
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC[C@H](c1ccccc1)O
• Canonical SMILES: CCC[C@H](c1ccccc1)O
• InChI: InChI=1S/C10H14O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8,10-11H,2,6H2,1H3/t10-/m1/s1
• InChIKey: HQRWWHIETAKIMO-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-phenylbutan-1-ol
• IUPAC Traditional name: (1R)-1-phenylbutan-1-ol
• Synonyms: (R)-(+)-1-Phenyl-1-butanol; (R)-(+)-1-苯基-1-丁醇

Database IDs

• CAS Number: 22144-60-1
• MDL Number: MFCD00004575
• PubChem SID: 24859072; 162239265
• PubChem CID: 5325938

CALCULATED PROPERTIES

• Acid pKa: 14.485518
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5895622
• LogD (pH = 7.4): 2.5895622
• Log P: 2.5895622
• Molar Refractivity: 46.4177 cm^3
• Polarizability: 18.332682 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Boiling Point: 115 °C/14 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Optical Rotation: [α]20/D +55°, c = 5 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Optical Purity: ee: 98% (GLC)
• Linear Formula: CH3CH2CH2CH(C6H5)OH

DETAILS

Sigma Aldrich - 317314

Packaging
1, 5 g in glass bottle