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60456-21-5 molecular structure
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methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ChemBase ID: 145482
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
CC1(OC[C@H](O1)C(=O)OC)C
Canonical SMILES:
COC(=O)[C@@H]1COC(O1)(C)C
InChI:
InChI=1S/C7H12O4/c1-7(2)10-4-5(11-7)6(8)9-3/h5H,4H2,1-3H3/t5-/m0/s1
InChIKey:
DOWWCCDWPKGNGX-YFKPBYRVSA-N

Cite this record

CBID:145482 http://www.chembase.cn/molecule-145482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
IUPAC Traditional name
methyl (4S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
Synonyms
α,β-Isopropylidene-L-glyceric acid methyl ester
Methyl α,β-isopropylidene-L-glycerate
Methyl 2,3-O-isopropylidene-L-glycerate
(-)-Methyl (S)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
(S)-methyl2,2-dimethyl-1,3-dioxolane-4-carboxylate
(S)-Methyl 2,2-dimethyl-1,3-dioxolane-4-carboxylate
α,β-异亚丙基-L-甘油酸甲酯
2,3-O-异亚丙基-L-甘油酸甲酯
甲基α,β-异亚丙基-L-甘油酸酯
(S)-(-)-2,2-二甲基-1,3-二氧戊环-4-羧酸甲酯
CAS Number
60456-21-5
MDL Number
MFCD00066526
Beilstein Number
4292352
PubChem SID
162239687
24881513
24855396
PubChem CID
853165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32957917  LogD (pH = 7.4) 0.32957917 
Log P 0.32957917  Molar Refractivity 37.3596 cm3
Polarizability 15.146889 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
84-86 °C/15 mmHg(lit.) expand Show data source
Flash Point
172.4 °F expand Show data source
78 °C expand Show data source
Density
1.106 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.425(lit.) expand Show data source
n20/D 1.426 expand Show data source
Optical Rotation
[α]20/D -10.5±1°, neat expand Show data source
[α]20/D -8.5°, c = 1.5 in acetone expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Optical Purity
ee: ≥96.0% (GLC) expand Show data source
enantiomeric ratio: ≥98.0:2.0 (GC) expand Show data source
Empirical Formula (Hill Notation)
C7H12O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 254606 external link
Application
Chiral building block used to make the key tetrahydrofuran subunit of (-)-gymnodimine a marine agal toxin.1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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