1-phenylpropan-1-ol

• ChemBase ID: 75124
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: OC(c1ccccc1)CC
• Canonical SMILES: CCC(c1ccccc1)O
• InChI: InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
• InChIKey: DYUQAZSOFZSPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpropan-1-ol
• IUPAC Traditional name: 1-phenyl-1-propanol
• Synonyms: α-Ethylbenzyl alcohol; (±)-1-Phenylpropanol; 1-Phenyl-1-propanol; 1-Phenyl-1-propanol; (+/-)-alpha-Ethylbenzyl alcohol; Phenyl ethyl carbinol; 1-phenylpropan-1-ol; ETHYLPHENYLCARBINOL; (±)-α-Ethylbenzyl alcohol; (±)-1-Phenyl-1-propanol; α-苯丙醇; (±)-1-苯丙醇; 1-苯基-1-丙醇; (+/-)-1-苯基-1-丙醇; (±)-α-苯丙醇; (±)-1-苯基-1-丙醇

Database IDs

• CAS Number: 93-54-9
• EC Number: 202-256-0
• MDL Number: MFCD00004564
• Beilstein Number: 1906759
• Merck Index: 143768
• PubChem SID: 24901372; 24887381; 24847022; 162040042
• PubChem CID: 7147
• FEMA ID: 2884
• Council of Europe Number: 82
• Flavis Number: 2.033

CALCULATED PROPERTIES

• Acid pKa: 14.494065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1449935
• LogD (pH = 7.4): 2.1449935
• Log P: 2.1449935
• Molar Refractivity: 41.8167 cm^3
• Polarizability: 16.486162 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/14 mmHg(lit.); 217-219 °C(lit.); 217-219°C
• Flash Point: 194 °F; 90 °C; 95°C(203°F)
• Density: 0.993 g/mL at 20 °C(lit.); 0.994; 0.994 g/mL at 25 °C(lit.)
• Refractive Index: 1.5200; n20/D 1.52(lit.); n20/D 1.521
• Hydrophobicity(logP): 1.942
• Organoleptic: balsam; floral; sweet

Safety Information

• RTECS: DO5470000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:36/37/38
• Safety Statements: 23-24/25; 36; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95%; 95+%; 98+%
• Grade: purum
• Linear Formula: C2H5CH(C6H5)OH

DETAILS

MP Biomedicals - 05207896

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 111309

Packaging
50 g in glass bottle

Sigma Aldrich - W288403

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum