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13984-53-7 molecular structure
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methyl 4-acetyl-5-oxohexanoate

ChemBase ID: 122161
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
C(CCC(=O)OC)(C(=O)C)C(=O)C
Canonical SMILES:
COC(=O)CCC(C(=O)C)C(=O)C
InChI:
InChI=1S/C9H14O4/c1-6(10)8(7(2)11)4-5-9(12)13-3/h8H,4-5H2,1-3H3
InChIKey:
XFUDNZLAPUHONL-UHFFFAOYSA-N

Cite this record

CBID:122161 http://www.chembase.cn/molecule-122161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-acetyl-5-oxohexanoate
IUPAC Traditional name
methyl 4-acetyl-5-oxohexanoate
Synonyms
methyl 4-acetyl-5-oxohexanoate
Methyl 4-acetyl-5-oxohexanoate
4-乙酰基-5-羰基己酸甲酯
CAS Number
13984-53-7
MDL Number
MFCD00008760
PubChem SID
24857842
162216514
PubChem CID
281668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 281668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.962448  H Acceptors
H Donor LogD (pH = 5.5) 0.5859082 
LogD (pH = 7.4) 0.5857917  Log P 0.58590966 
Molar Refractivity 46.301 cm3 Polarizability 18.287598 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 206°C expand Show data source
Boiling Point
182 °C/48 mmHg(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.066 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459(lit.) expand Show data source
Hydrophobicity(logP)
-0.444 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
(CH3CO)2CHCH2CH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 296171 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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