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Isovanillin

Isovanillin structure

CAS No:
621-59-0
Formula:
C8H8O3
Chemical Name:
Isovanillin
Synonyms:
Benzaldehyde,3-hydroxy-4-methoxy-;p-Anisaldehyde,3-hydroxy-;Isovanillin;3-Hydroxy-4-methoxybenzaldehyde;5-Formylguaiacol;3-Hydroxy-p-anisaldehyde;Isovanillic aldehyde;4-Methoxy-3-hydroxybenzaldehyde;3-Hydroxy-4-anisaldehyde;5-Formyl-2-methoxyphenol;2-Methoxy-5-formylphenol;NSC 82996
Categories:
Pharmaceutical Intermediates > Antineoplastics

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Description

Isovanillin is an aldehyde oxidase inhibitor[1]. Antispasmodic activities[2]. Antidiarrheal activities[3].

Isovanillin Basic Attributes

Molecular Weight：

152.15

Exact Mass：

152.15

BRN：

1073021

EC Number：

210-694-9

UNII：

4A9N90H9X6

NSC Number：

82996

DSSTox ID：

DTXSID7049423

HScode：

29124900

Characteristics

PSA：

46.5

XLogP3：

Appearance：

faintly brown crystalline

Density：

1.4 g/cm³

Melting Point：

114 °C

Boiling Point：

179 °C

Flash Point：

179°C/15mm

Refractive Index：

1.588

Water Solubility：

soluble in acetone and methanol.

Storage Conditions：

-20°C Freezer, Under Inert Atmosphere

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36/37-36

RTECS Number：

CU6540000

Marks：

Hazard note：

Irritant

Stability/Shelf Life：

Stable under normal temperatures and pressures.

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 58 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)

MeSH Entry Terms：

iso-vanillin

Isovanillin Use and Manufacturing

Uses

Used in spices and pharmaceutical intermediates

Manufacturing Info：

Benzaldehyde, 3-hydroxy-4-methoxy-: ACTIVE

Computed Properties

Molecular Weight:152.15
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:152.047344113
Monoisotopic Mass:152.047344113
Topological Polar Surface Area:46.5
Heavy Atom Count:11
Complexity:135
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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