(2S)-1-(benzyloxy)propan-2-ol

• ChemBase ID: 142406
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C[C@@H](COCc1ccccc1)O
• Canonical SMILES: C[C@@H](COCc1ccccc1)O
• InChI: InChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m0/s1
• InChIKey: KJBPYIUAQLPHJG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(benzyloxy)propan-2-ol
• IUPAC Traditional name: (2S)-1-(benzyloxy)propan-2-ol
• Synonyms: (S)-1-O-Benzylpropylene glycol; (S)-(+)-1-Benzyloxy-2-propanol; (S)-1-O-苄基丙二醇; (S)-(+)-1-苄氧基-2-丙醇

Database IDs

• CAS Number: 85483-97-2
• MDL Number: MFCD07367008
• PubChem SID: 162236636; 24883780
• PubChem CID: 13197475

CALCULATED PROPERTIES

• Acid pKa: 14.85289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5754956
• LogD (pH = 7.4): 1.5754956
• Log P: 1.5754956
• Molar Refractivity: 48.3362 cm^3
• Polarizability: 19.000444 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 108°C(226°F); 226.4 °F
• Density: 1.044; 1.044 g/mL at 25 °C(lit.)
• Refractive Index: 1.51; n20/D 1.510(lit.)
• Optical Rotation: [α]20/D +14.5°, c = 1 in chloroform; +14 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37-60; 26
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-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: 96%; 97%
• Empirical Formula (Hill Notation): C10H14O2

DETAILS

Sigma Aldrich - 650838

Packaging
1, 5 g in glass bottle