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38410-80-9 molecular structure
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methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate

ChemBase ID: 139217
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
C[C@@H]1[C@H](OC(O1)(C)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1OC(O[C@@H]1C)(C)C
InChI:
InChI=1S/C8H14O4/c1-5-6(7(9)10-4)12-8(2,3)11-5/h5-6H,1-4H3/t5-,6+/m1/s1
InChIKey:
AELKYRWKHKGMAD-RITPCOANSA-N

Cite this record

CBID:139217 http://www.chembase.cn/molecule-139217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
IUPAC Traditional name
methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
Synonyms
(4S,5R)-Methyl 2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
4-Deoxy-2,3-O-isopropylidene-D-threonic acid methyl ester
Methyl (2S,3R)-2,3-O-isopropylidene-2,3-dihydroxybutyrate
Methyl (4S)-trans-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
Methyl 4-deoxy-2,3-O-isopropylidene-D-threonate
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
(2S,3R)-2,3-O-异亚丙基-2,3-二羟基丁酸甲酯
(4S)-反式-2,2,5-三甲基-1,3-二氧戊环-4-羧酸甲酯
4-脱氧-2,3-O-异亚丙基-D-苏糖酸甲基酯
4-脱氧-2,3-O-异亚丙基-D-苏糖酸甲酯
(4S,5R)-2,2,5-三甲基-1,3-二氧戊环-4-羧酸甲酯
CAS Number
38410-80-9
MDL Number
MFCD00077933
PubChem SID
24881502
162233465
PubChem CID
6544468

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6544468 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7461542  LogD (pH = 7.4) 0.7461542 
Log P 0.7461542  Molar Refractivity 41.7784 cm3
Polarizability 16.966852 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70-75 °C/1 mmHg(lit.) expand Show data source
Flash Point
122 °F expand Show data source
50 °C expand Show data source
Density
1.056 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.422 expand Show data source
n20/D 1.422(lit.) expand Show data source
Optical Rotation
[α]20/D -19±1°, c = 4% in chloroform expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥90% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C8H14O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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