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65259-81-6 molecular structure
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(2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]butanedioic acid

ChemBase ID: 152553
Molecular Formular: C14H22O8
Molecular Mass: 318.31968
Monoisotopic Mass: 318.13146766
SMILES and InChIs

SMILES:
CC(C)(C)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI:
InChI=1S/C14H22O8/c1-13(2,3)11(19)21-7(9(15)16)8(10(17)18)22-12(20)14(4,5)6/h7-8H,1-6H3,(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKey:
UFHJEZDFEHUYCR-HTQZYQBOSA-N

Cite this record

CBID:152553 http://www.chembase.cn/molecule-152553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]butanedioic acid
IUPAC Traditional name
(2R,3R)-2,3-bis[(2,2-dimethylpropanoyl)oxy]butanedioic acid
Synonyms
(-)-DPTA
(-)-O,O′-Di-pivaloyl-L-tartaric acid
(-)-O,O′-二特戊酰基-L-酒石酸
CAS Number
65259-81-6
MDL Number
MFCD00066535
Beilstein Number
2008171
PubChem SID
162246698
24867202
PubChem CID
9905066

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
43457 external link Add to cart Please log in.
Data Source Data ID
PubChem 9905066 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3272338  H Acceptors
H Donor LogD (pH = 5.5) 0.09568137 
LogD (pH = 7.4) -2.8415277  Log P 2.6525238 
Molar Refractivity 71.9212 cm3 Polarizability 29.32641 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-132 °C expand Show data source
Optical Rotation
[α]20/D -23.5±1°, c = 1.7% in dioxane 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% (T) expand Show data source
Empirical Formula (Hill Notation)
C14H22O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 43457 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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