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637-78-5 molecular structure
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propan-2-yl propanoate

ChemBase ID: 295529
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CCC(=O)OC(C)C
Canonical SMILES:
CCC(=O)OC(C)C
InChI:
InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
InChIKey:
IJMWOMHMDSDKGK-UHFFFAOYSA-N

Cite this record

CBID:295529 http://www.chembase.cn/molecule-295529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl propanoate
IUPAC Traditional name
isopropyl propionate
Synonyms
Propionic acid isopropyl ester
Isopropyl propionate
丙酸异丙酯
CAS Number
637-78-5
EC Number
211-300-8
MDL Number
MFCD00051553
Beilstein Number
1699921
PubChem SID
180681060
PubChem CID
12508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
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Data Source Data ID
PubChem 12508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3964672  LogD (pH = 7.4) 1.3964672 
Log P 1.3964672  Molar Refractivity 31.2071 cm3
Polarizability 12.552849 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
108-110°C expand Show data source
Flash Point
15°C(59°F) expand Show data source
Density
0.871 expand Show data source
Refractive Index
1.3885 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
UN2409 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
2-16-23-24-29-33 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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