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76924-95-3 molecular structure
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3-oxo-N-(2-oxooxolan-3-yl)hexanamide

ChemBase ID: 130744
Molecular Formular: C10H15NO4
Molecular Mass: 213.2304
Monoisotopic Mass: 213.10010797
SMILES and InChIs

SMILES:
CCCC(=O)CC(=O)NC1CCOC1=O
Canonical SMILES:
CCCC(=O)CC(=O)NC1CCOC1=O
InChI:
InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)
InChIKey:
YRYOXRMDHALAFL-UHFFFAOYSA-N

Cite this record

CBID:130744 http://www.chembase.cn/molecule-130744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxo-N-(2-oxooxolan-3-yl)hexanamide
IUPAC Traditional name
3-oxo-N-(2-oxooxolan-3-yl)hexanamide
Synonyms
N-(β-Ketocaproyl)-DL-homoserine lactone
N-(3-氧代己酰)-DL-高丝氨酸内酯
N-(β-酮己酰)-DL-高丝氨酸内酯
CAS Number
76924-95-3
MDL Number
MFCD03788849
PubChem SID
162225022
24896229
PubChem CID
119133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 119133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.295823  H Acceptors
H Donor LogD (pH = 5.5) 0.28460774 
LogD (pH = 7.4) 0.28406414  Log P 0.28461465 
Molar Refractivity 51.9811 cm3 Polarizability 20.565758 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Grade
analytical standard expand Show data source
Quality Level
ELITE expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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