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4352-99-2 molecular structure
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4-methyl-2-propyl-1,3-dioxolane

ChemBase ID: 149347
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
CCCC1OCC(O1)C
Canonical SMILES:
CCCC1OCC(O1)C
InChI:
InChI=1S/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3
InChIKey:
WRTYJFJOOTWPJP-UHFFFAOYSA-N

Cite this record

CBID:149347 http://www.chembase.cn/molecule-149347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-propyl-1,3-dioxolane
IUPAC Traditional name
4-methyl-2-propyl-1,3-dioxolane
Synonyms
2-Propyl-4-methyl-1,3-dioxolane, mixture of isomers
2-丙基-4-甲基-1,3-二氧戊环
CAS Number
4352-99-2
EC Number
224-420-0
MDL Number
MFCD00020908
PubChem SID
162243514
24902059
PubChem CID
98218
Flavis Number
6.095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W510866 external link Add to cart Please log in.
Data Source Data ID
PubChem 98218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7436997  LogD (pH = 7.4) 1.7436997 
Log P 1.7436997  Molar Refractivity 35.2274 cm3
Polarizability 14.282731 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
137 °C(lit.) expand Show data source
Flash Point
32 °C expand Show data source
89.6 °F expand Show data source
Density
0.906 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.412(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
10-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
Empirical Formula (Hill Notation)
C7H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W510866 external link
Packaging
1 sample in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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