(2E)-2-methyl-3-phenylprop-2-en-1-ol

• ChemBase ID: 150953
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: C/C(=C\c1ccccc1)/CO
• Canonical SMILES: OC/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-7,11H,8H2,1H3/b9-7+
• InChIKey: LLNAMUJRIZIXHF-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-methyl-3-phenylprop-2-en-1-ol
• IUPAC Traditional name: (2E)-2-methyl-3-phenylprop-2-en-1-ol
• Synonyms: trans-2-Methyl-3-phenyl-2-propen-1-ol; 反式-2-甲基-3-苯基-2-丙烯-1-醇

Database IDs

• CAS Number: 1504-55-8
• EC Number: 216-128-7
• MDL Number: MFCD00004738
• PubChem SID: 24849577; 162245112
• PubChem CID: 6393846

CALCULATED PROPERTIES

• Acid pKa: 15.146951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.059173
• LogD (pH = 7.4): 2.0591729
• Log P: 2.059173
• Molar Refractivity: 47.4745 cm^3
• Polarizability: 18.180996 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.572(lit.)

Safety Information

• RTECS: GE2340000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: C6H5CH=C(CH3)CH2OH

DETAILS

Sigma Aldrich - 155888

Packaging
5 g in glass bottle