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608-68-4 molecular structure
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1,4-dimethyl (2S,3R)-2,3-dihydroxybutanedioate

ChemBase ID: 74450
Molecular Formular: C6H10O6
Molecular Mass: 178.14
Monoisotopic Mass: 178.04773804
SMILES and InChIs

SMILES:
O(C(=O)[C@@H]([C@@H](C(=O)OC)O)O)C
Canonical SMILES:
COC(=O)[C@H]([C@H](C(=O)OC)O)O
InChI:
InChI=1S/C6H10O6/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4,7-8H,1-2H3/t3-,4+
InChIKey:
PVRATXCXJDHJJN-ZXZARUISSA-N

Cite this record

CBID:74450 http://www.chembase.cn/molecule-74450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl (2S,3R)-2,3-dihydroxybutanedioate
IUPAC Traditional name
1,4-dimethyl (2S,3R)-2,3-dihydroxybutanedioate
Synonyms
Dimethyl (2R,3R)-2,3-dihydroxybutanedioate
L-(+)-Tartaric acid dimethyl ester
L-Tartaric acid dimethyl ester
Dimethyl L-tartrate
L-酒石酸二甲酯
CAS Number
608-68-4
EC Number
210-166-8
MDL Number
MFCD00064437
Beilstein Number
1726256
PubChem SID
162039369
PubChem CID
6992168

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6992168 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.18821  H Acceptors
H Donor LogD (pH = 5.5) -1.5370127 
LogD (pH = 7.4) -1.5370824  Log P -1.5370117 
Molar Refractivity 35.7516 cm3 Polarizability 14.854973 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-61°C expand Show data source
57-60°C expand Show data source
Boiling Point
158°C/11mm expand Show data source
163°C/23mm expand Show data source
Flash Point
>113°C expand Show data source
>170°C(338°F) expand Show data source
Density
1.238 expand Show data source
1.30 expand Show data source
Optical Rotation
+21 (c=1 in water) expand Show data source
Storage Warning
Irritant expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Has been used in Sharpless epoxidation of allylic alcohols; see tert-Butyl hydroperoxide, A13926.
  • • Cyclic ketals formed with dimethyl tartrate as the diol component undergo highly selective bromination: Angew. Chem. Int. Ed., 25, 259 (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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