CAS 2380-78-1|homovanillyl alcohol|4-(2-hydroxyethyl)-2-methoxyphenol|HOMOVANILLYL ALCOHOL|4-Hydroxy-3-methoxyphenethanol|Homovanillic alcohol|3-Methoxy-4-hydroxyphenylethanol|MOPET|4-Hydroxy-3-meth...

General Information

Structure

Molecular Formula

C₉H₁₂O₃

Molecular Mass

168.18978

Exact Mass

168.07864424

Charge

InChI

InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

InChIKey

XHUBSJRBOQIZNI-UHFFFAOYSA-N

Canonic Smiles

OCCc1ccc(c(c1)OC)O

Isomeric Smiles

COc1c(O)ccc(CCO)c1

Calculated Properties

JChem

Acid pKa

10.185384

H Acceptors

H Donor

LogD (pH = 5.5)

1.0333117

LogD (pH = 7.4)

1.0326139

Log P

1.0333207

Molar Refractivity

46.073

Polarizability

17.683191

Polar Surface Area

49.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

homovanillyl alcohol

IUPAC name

4-(2-hydroxyethyl)-2-methoxyphenol

Synonyms

HOMOVANILLYL ALCOHOL4-Hydroxy-3-methoxyphenethanolHomovanillic alcohol3-Methoxy-4-hydroxyphenylethanolMOPET4-Hydroxy-3-methoxyphenethanol, 4-Hydroxy-3-methoxyphenethyl alcohol3-Methoxy-4-hydroxyphenethyl alcohol高香草醇4-羟基-3-甲氧基苯乙醇3-甲氧基-4-羟基苯乙醇4-Hydroxy-3-methoxyphenethyl alcoholHomovanillyl alcohol4-Hydroxy-3-methoxyphenethanol

Names and Identifiers

Registration numbers

EC Number

CAS Number

Chemspider ID

PubChem CID

Wikipedia Title