1-(4-methylphenyl)propan-1-ol

• ChemBase ID: 144750
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(c1ccc(cc1)C)O
• Canonical SMILES: CCC(c1ccc(cc1)C)O
• InChI: InChI=1S/C10H14O/c1-3-10(11)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3
• InChIKey: ZBDUWPZEVMGAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)propan-1-ol
• IUPAC Traditional name: 1-(4-methylphenyl)propan-1-ol
• Synonyms: 1-(p-Tolyl)-1-propanol; 1-(4-Methylphenyl)-1-propanol; 1-(4-methylphenyl)propan-1-ol; 1-(对甲苯基)-1-丙醇; 1-(4-甲苯基)-1-丙醇

Database IDs

• CAS Number: 25574-04-3
• MDL Number: MFCD00033356
• PubChem SID: 162238962; 24879204
• PubChem CID: 2793873

CALCULATED PROPERTIES

• Acid pKa: 14.525813
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6584148
• LogD (pH = 7.4): 2.6584148
• Log P: 2.6584148
• Molar Refractivity: 46.8579 cm^3
• Polarizability: 18.252237 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 234-235 °C(lit.)
• Density: 0.979 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5180(lit.)
• Hydrophobicity(logP): 2.441

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3C6H4CH(OH)CH2CH3

DETAILS

Sigma Aldrich - 551171

Packaging
1, 5 g in glass bottle