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Homovanillyl alcohol

Homovanillyl alcohol structure

CAS No:
2380-78-1
Formula:
C9H12O3
Chemical Name:
Homovanillyl alcohol
Synonyms:
Benzeneethanol,4-hydroxy-3-methoxy-;Phenethyl alcohol,4-hydroxy-3-methoxy-;4-Hydroxy-3-methoxybenzeneethanol;3-Methoxy-4-hydroxyphenethanol;Ba 2772;Homovanillyl alcohol;Vanillylmethanol;4-Hydroxy-3-methoxyphenylethanol;2-(3-Methoxy-4-hydroxyphenyl)ethanol;2-(4-Hydroxy-3-methoxyphenyl)ethanol;4-(2-Hydroxyethyl)guaiacol;Homovanillic alcohol;4-Hydroxy-3-methoxyphenethyl alcohol;3-Methoxy-4-hydroxyphenethyl alcohol;4-(2-Hydroxyethyl)-2-methoxyphenol;2-(4′-Hydroxy-3′-methoxyphenyl)ethanol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

yellow to light brown crystalline chunks

Solid

(4-Hydroxy-3-methoxyphenyl)ethanol is a member of methoxybenzenes and a member of phenols.|Metabolite of serotonin and norepinephrine.

Homovanillyl alcohol Basic Attributes

Molecular Weight：

168.190

Exact Mass：

168.19

EC Number：

219-175-1

UNII：

9A7EE8MS6A

DSSTox ID：

DTXSID40178494

HScode：

2909499000

Characteristics

PSA：

49.69000

XLogP3：

0.33

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

40-42 °C

Boiling Point：

316.8±27.0 °C at 760 mmHg

Flash Point：

145.4±23.7 °C

Refractive Index：

1.559

Water Solubility：

8.053e+004 mg/L @ 25 °C (est)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

3 Methoxy 4 hydroxyphenylethanol

Homovanillyl alcohol Use and Manufacturing

An odorant found in strawberries, grapes and olive oil. Vanillylmethanol has high scavenging activities and inhibits homocysteine-induced endothelial cell adhesion.

Computed Properties

Molecular Weight:168.19
XLogP3:0.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:168.078644241
Monoisotopic Mass:168.078644241
Topological Polar Surface Area:49.7
Heavy Atom Count:12
Complexity:127
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes