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4271-99-2 molecular structure
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1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate

ChemBase ID: 179194
Molecular Formular: C9H12O6
Molecular Mass: 216.18798
Monoisotopic Mass: 216.0633881
SMILES and InChIs

SMILES:
C(=O)(/C=C(/C(=O)OC)\CC(=O)OC)OC
Canonical SMILES:
COC(=O)C/C(=C\C(=O)OC)/C(=O)OC
InChI:
InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3/b6-4+
InChIKey:
DZAIBGWGBBQGPZ-GQCTYLIASA-N

Cite this record

CBID:179194 http://www.chembase.cn/molecule-179194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
IUPAC Traditional name
1,2,3-trimethyl (1E)-prop-1-ene-1,2,3-tricarboxylate
Synonyms
(1E)-1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester
Trimethyl trans-Aconitate
trans-Aconitic Acid Trimethyl Ester
Trimethyl (E)-Aconitate
1-Propene-1,2,3-tricarboxylic Acid 1,2,3-Trimethyl Ester
Aconitic Acid Trimethyl Ester
NSC 67343
Trimethyl Aconitate
CAS Number
4271-99-2
20820-77-3
PubChem SID
164235104
PubChem CID
6376716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6376716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3833119  LogD (pH = 7.4) 0.3833119 
Log P 0.3833119  Molar Refractivity 49.5378 cm3
Polarizability 19.545769 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Apperance
Colourless Oil expand Show data source
Yellow Oil expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T795770 external link
Protected Aconitic Acid.
Toronto Research Chemicals - T795765 external link
Protected trans-Aconitic Acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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