2-methyl-6-(prop-2-en-1-yl)phenol

• ChemBase ID: 2992
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: Cc1cccc(CC=C)c1O
• Canonical SMILES: Cc1cccc(c1O)CC=C
• InChI: InChI=1S/C10H12O/c1-3-5-9-7-4-6-8(2)10(9)11/h3-4,6-7,11H,1,5H2,2H3
• InChIKey: WREVCRYZAWNLRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 2-allyl-6-methylphenol; 2-allyl-6-methyl-phenol
• Synonyms: 2-Allyl-6-Methyl-Phenol; 2-ALLYL-6-METHYLPHENOL; 2-Allyl-6-methylphenol; 2-烯丙基-6-甲基苯酚

Database IDs

• CAS Number: 3354-58-3
• EC Number: 222-124-6
• MDL Number: MFCD00002241
• PubChem SID: 160966439; 24890765; 46508630
• PubChem CID: 76883

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695898
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.281645
• LogD (pH = 7.4): 3.2794933
• Log P: 3.2816727
• Molar Refractivity: 47.3674 cm^3
• Polarizability: 18.007042 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.72
• LOG S: -2.04
• Solubility (Water): 1.35e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 231-233 °C(lit.)
• Flash Point: 201.2 °F; 94 °C
• Density: 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.538(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3145
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• 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
• RID/ADR: UN 3145 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: H2C=CHCH2C6H3(CH3)OH

DETAILS

MP Biomedicals - 05208611

MP Biomedicals Rare Chemical collection

DrugBank - DB03301

Drug information: experimental

Sigma Aldrich - A34007

Packaging
5, 25 g in glass bottle