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22787-68-4 molecular structure
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methyl 3-(acetyloxy)-2-methylidenebutanoate

ChemBase ID: 150185
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
CC(C(=C)C(=O)OC)OC(=O)C
Canonical SMILES:
COC(=O)C(=C)C(OC(=O)C)C
InChI:
InChI=1S/C8H12O4/c1-5(8(10)11-4)6(2)12-7(3)9/h6H,1H2,2-4H3
InChIKey:
RECQPQVWZPJQJO-UHFFFAOYSA-N

Cite this record

CBID:150185 http://www.chembase.cn/molecule-150185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(acetyloxy)-2-methylidenebutanoate
IUPAC Traditional name
methyl 3-(acetyloxy)-2-methylidenebutanoate
Synonyms
Methyl 3-acetoxy-2-methylenebutyrate
3-甲氧基乙酰-2-亚甲基丁酸
CAS Number
22787-68-4
MDL Number
MFCD00192272
PubChem SID
162244346
24865301
PubChem CID
5102926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
405221 external link Add to cart Please log in.
Data Source Data ID
PubChem 5102926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.88465446  LogD (pH = 7.4) 0.88465446 
Log P 0.88465446  Molar Refractivity 41.7626 cm3
Polarizability 16.818705 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65-69 °C/1 mmHg(lit.) expand Show data source
Flash Point
188 °F expand Show data source
87 °C expand Show data source
Density
1.069 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.436(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3CH(O2CCH3)C(=CH2)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 405221 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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