(1S)-1-phenylbutan-1-ol

• ChemBase ID: 145320
• 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-/m0/s1
• InChIKey: HQRWWHIETAKIMO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylbutan-1-ol
• IUPAC Traditional name: (1S)-1-phenylbutan-1-ol
• Synonyms: (S)-(-)-α-Propylbenzyl alcohol; (S)-(-)-1-Phenyl-1-butanol; (S)-(-)-α-丙基苯甲醇; (S)-(-)-1-苯基-1-丁醇

Database IDs

• CAS Number: 22135-49-5
• MDL Number: MFCD00064282
• Beilstein Number: 2043698
• PubChem SID: 162239526; 24859073
• PubChem CID: 179386

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: 44-48 °C; 45-47 °C(lit.)
• Boiling Point: 120 °C/0.05 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Optical Rotation: [α]20/D -51.0±2°, c = 5% in chloroform; [α]21/D -48.6°, 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: ≥97.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Optical Purity: ee: 99% (GLC); enantiomeric ratio: >99:1
• Linear Formula: CH3CH2CH2CH(C6H5)OH

DETAILS

Sigma Aldrich - 317322

Packaging
1 g in glass bottle