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2672-58-4 molecular structure
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1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate

ChemBase ID: 295766
Molecular Formular: C12H12O6
Molecular Mass: 252.22008
Monoisotopic Mass: 252.0633881
SMILES and InChIs

SMILES:
CC(=O)Oc1cc(cc(c1)C(=O)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(OC(=O)C)cc(c1)C(=O)OC
InChI:
InChI=1S/C12H12O6/c1-7(13)18-10-5-8(11(14)16-2)4-9(6-10)12(15)17-3/h4-6H,1-3H3
InChIKey:
IPCBPGWYWMLXMB-UHFFFAOYSA-N

Cite this record

CBID:295766 http://www.chembase.cn/molecule-295766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate
IUPAC Traditional name
1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate
Synonyms
1,3,5-Benzenetricarboxylic acid trimethyl ester
Trimethyl trimesate
Trimethyl 1,3,5-benzenetricarboxylate
苯-1,3,5-三甲酸三甲酯
CAS Number
2672-58-4
EC Number
220-215-5
MDL Number
MFCD00008434
Beilstein Number
2219698
PubChem SID
180681297
PubChem CID
14082572

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 14082572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5874608  LogD (pH = 7.4) 1.5874608 
Log P 1.5874608  Molar Refractivity 61.241 cm3
Polarizability 23.714367 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-147°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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