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1587-20-8 molecular structure
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1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate

ChemBase ID: 152801
Molecular Formular: C9H14O7
Molecular Mass: 234.20326
Monoisotopic Mass: 234.07395279
SMILES and InChIs

SMILES:
COC(=O)CC(CC(=O)OC)(C(=O)OC)O
Canonical SMILES:
COC(=O)C(CC(=O)OC)(CC(=O)OC)O
InChI:
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
InChIKey:
HDDLVZWGOPWKFW-UHFFFAOYSA-N

Cite this record

CBID:152801 http://www.chembase.cn/molecule-152801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
IUPAC Traditional name
1,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Synonyms
Trimethyl citrate
柠檬酸三甲酯
CAS Number
1587-20-8
EC Number
216-449-2
MDL Number
MFCD00025889
Beilstein Number
1796169
PubChem SID
24856621
162246944
PubChem CID
74112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
27502 external link Add to cart Please log in.
Data Source Data ID
PubChem 74112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.82012  H Acceptors
H Donor LogD (pH = 5.5) -0.6516722 
LogD (pH = 7.4) -0.65168846  Log P -0.8850053 
Molar Refractivity 49.9312 cm3 Polarizability 20.504675 Å3
Polar Surface Area 99.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-78 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C9H14O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 27502 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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