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6654-36-0 molecular structure
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methyl 6-oxohexanoate

ChemBase ID: 130555
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
COC(=O)CCCCC=O
Canonical SMILES:
O=CCCCCC(=O)OC
InChI:
InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3
InChIKey:
FDNFXHCDOASWAY-UHFFFAOYSA-N

Cite this record

CBID:130555 http://www.chembase.cn/molecule-130555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-oxohexanoate
IUPAC Traditional name
methyl 6-oxohexanoate
Synonyms
Adipic semialdehyde methyl ester
Adipic Semialdehyde Methyl Ester
5-Carbomethoxy-1-pentanal
5-Formylpentanoic Acid Methyl Ester
5-Formylvaleric Acid Methyl Ester
6-Oxohexanoic Acid Methyl Ester
Methyl 5-Formylvalerate
Methyl 6-Oxohexanoate
己二酸半醛甲基酯
CAS Number
6654-36-0
EC Number
229-678-8
MDL Number
MFCD00063422
PubChem SID
24890454
162224833
PubChem CID
81164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.434513  H Acceptors
H Donor LogD (pH = 5.5) 0.47793216 
LogD (pH = 7.4) 0.47793216  Log P 0.47793216 
Molar Refractivity 36.5827 cm3 Polarizability 14.501429 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Boiling Point
83-86°C/1.5mmHg expand Show data source
Density
1 g/mL at 25 °C(lit.) expand Show data source
Storage Condition
Refrigerator 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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