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95422-24-5 molecular structure
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methyl 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

ChemBase ID: 147631
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
CC1(OC[C@@H](O1)CC(=O)OC)C
Canonical SMILES:
COC(=O)C[C@H]1COC(O1)(C)C
InChI:
InChI=1S/C8H14O4/c1-8(2)11-5-6(12-8)4-7(9)10-3/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKey:
AEMMCWMMNLSHFT-LURJTMIESA-N

Cite this record

CBID:147631 http://www.chembase.cn/molecule-147631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
IUPAC Traditional name
methyl 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
Synonyms
Methyl (4S)-(+)-2,2-dimethyl-1,3-dioxolane-4-acetate
(4S)-(+)-2,2-二甲基-1,3-二氧戊环-4-乙酸甲酯
CAS Number
95422-24-5
MDL Number
MFCD00274220
PubChem SID
24867707
162241818
PubChem CID
2733885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
441856 external link Add to cart Please log in.
Data Source Data ID
PubChem 2733885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.4144027  LogD (pH = 7.4) 0.4144027 
Log P 0.4144027  Molar Refractivity 41.9839 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
192-194 °C(lit.) expand Show data source
Flash Point
149 °F expand Show data source
65 °C expand Show data source
Density
1.07 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.615(lit.) expand Show data source
Optical Rotation
[α]20/D +17°, neat expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H14O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 441856 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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