4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol

• ChemBase ID: 82114
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O(c1c(ccc(c1)/C=C/CO)O)C
• Canonical SMILES: OC/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3
• InChIKey: JMFRWRFFLBVWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol; 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol; coniferyl alcohol
• Synonyms: 4-Hydroxy-3-methoxycinnamyl alcohol; 3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-ol; Coniferyl alcohol; 4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol; 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol; Coniferol; Coniferyl alcohol; Coniferyl alcohol; 3-(4-羟基-3-甲氧基苯基)-2-丙烯-1-醇; 4-羟基-3-甲氧基肉桂醇; 松柏醇; 松酒

Database IDs

• CAS Number: 458-35-5
• EC Number: 207-277-9
• MDL Number: MFCD00002922
• Beilstein Number: 2048961
• Merck Index: 142504
• PubChem SID: 24853400; 162069233; 24856760
• PubChem CID: 1549095
• CHEBI ID: 17745
• CHEMBL: 501870
• Chemspider ID: 1266063
• Wikipedia Title: Coniferyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 9.977738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3545607
• LogD (pH = 7.4): 1.3534359
• Log P: 1.3545752
• Molar Refractivity: 51.6366 cm^3
• Polarizability: 19.425085 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 °C; 75-76°C; 75-80 °C; 75-80 °C(lit.); 75-80°C
• Boiling Point: 163-165 °C/3 mmHg(lit.); 163-165°C/3mm; 163–165 °C; 163-165°C/3mm

Safety Information

• Storage Warning: Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon/Store at -20°C
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: HOC6H3(OCH3)CH=CHCH2OH
• Classification: Rare Genuine Natural Compounds

DETAILS

Sigma Aldrich - 223735

Packaging
1 g in glass bottle
100 mg in glass bottle