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29865-90-5 molecular structure
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3-hydroxy-4,5-dimethoxybenzaldehyde

ChemBase ID: 90340
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
O=Cc1cc(c(c(c1)OC)OC)O
Canonical SMILES:
COc1cc(C=O)cc(c1OC)O
InChI:
InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3
InChIKey:
NVLTWXMZECWWPC-UHFFFAOYSA-N

Cite this record

CBID:90340 http://www.chembase.cn/molecule-90340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-4,5-dimethoxybenzaldehyde
IUPAC Traditional name
3-hydroxy-4,5-dimethoxybenzaldehyde
Synonyms
3,4-Dimethoxy-5-hydroxybenzaldehyde
5-Hydroxyveratraldehyde
3,4-Dimethoxy-5-hydroxybenzaldehyde
5-羟基藜芦醛
3,4-二甲氧基-5-羟基苯甲醛
CAS Number
29865-90-5
MDL Number
MFCD00010442
PubChem SID
24855656
162077157
PubChem CID
141513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 141513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.428364  H Acceptors
H Donor LogD (pH = 5.5) 1.0667895 
LogD (pH = 7.4) 1.0628213  Log P 1.0668403 
Molar Refractivity 47.5493 cm3 Polarizability 17.911018 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69 °C(lit.) expand Show data source
67-69°C expand Show data source
Boiling Point
177-180 °C/12 mmHg(lit.) expand Show data source
177-180°C/12mm expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
HOC6H2(OCH3)2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 258717 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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