1-(4-methylphenyl)but-3-en-1-ol

• ChemBase ID: 144752
• Molecular Formular: C11H14O
• Molecular Mass: 162.22826
• Monoisotopic Mass: 162.10446507
• SMILES: Cc1ccc(cc1)C(CC=C)O
• Canonical SMILES: C=CCC(c1ccc(cc1)C)O
• InChI: InChI=1S/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h3,5-8,11-12H,1,4H2,2H3
• InChIKey: RCKGDEZXTBRGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)but-3-en-1-ol
• IUPAC Traditional name: 1-(4-methylphenyl)but-3-en-1-ol
• Synonyms: 1-(4-Methylphenyl)-3-buten-1-ol; 1-(4-甲基苯基)-3-丁烯-1-醇

Database IDs

• CAS Number: 24165-63-7
• MDL Number: MFCD03427119
• PubChem SID: 24879206; 162238964
• PubChem CID: 4200997

CALCULATED PROPERTIES

• Acid pKa: 14.457929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7989955
• LogD (pH = 7.4): 2.7989955
• Log P: 2.7989955
• Molar Refractivity: 51.503 cm^3
• Polarizability: 19.865398 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5270(lit.)

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: 97%
• Linear Formula: CH3C6H4CH(OH)CH2CH=CH2

DETAILS

Sigma Aldrich - 551198

Packaging
1 g in glass bottle