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830-79-5 molecular structure
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2,4,6-trimethoxybenzaldehyde

ChemBase ID: 70175
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
C(=O)c1c(cc(cc1OC)OC)OC
Canonical SMILES:
COc1cc(OC)cc(c1C=O)OC
InChI:
InChI=1S/C10H12O4/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-6H,1-3H3
InChIKey:
CRBZVDLXAIFERF-UHFFFAOYSA-N

Cite this record

CBID:70175 http://www.chembase.cn/molecule-70175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,6-trimethoxybenzaldehyde
IUPAC Traditional name
2,4,6-trimethoxybenzaldehyde
Synonyms
1-Formyl-2,4,6-trimethoxybenzene
2,4,6-Trimethoxybenzaldehyde
2,4,6-Trimethoxybenzaldehyde
2,4,6-三甲氧基苯甲醛
CAS Number
830-79-5
EC Number
212-598-2
MDL Number
MFCD00003313
Beilstein Number
1956051
PubChem SID
24848365
162035899
24889618
PubChem CID
70019

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2127343  LogD (pH = 7.4) 1.2127343 
Log P 1.2127343  Molar Refractivity 52.0316 cm3
Polarizability 19.810322 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-120 °C expand Show data source
115-120 °C(lit.) expand Show data source
118-120°C expand Show data source
119-123°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
CU8460200 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3O)3C6H2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 138711 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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