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42981-93-1 molecular structure
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methyl 3-methoxy-2-methylbenzoate

ChemBase ID: 65458
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(c1c(c(ccc1)OC)C)OC
Canonical SMILES:
COC(=O)c1cccc(c1C)OC
InChI:
InChI=1S/C10H12O3/c1-7-8(10(11)13-3)5-4-6-9(7)12-2/h4-6H,1-3H3
InChIKey:
VVQORCPXLODREB-UHFFFAOYSA-N

Cite this record

CBID:65458 http://www.chembase.cn/molecule-65458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-methoxy-2-methylbenzoate
IUPAC Traditional name
methyl 3-methoxy-2-methylbenzoate
Synonyms
Methyl 3-methoxy-2-methylbenzoate
CAS Number
42981-93-1
MDL Number
MFCD11846427
PubChem SID
162031197
PubChem CID
12527049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12527049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3324728  LogD (pH = 7.4) 2.3324728 
Log P 2.3324728  Molar Refractivity 49.5877 cm3
Polarizability 19.036654 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
oil °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>97% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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