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25564-22-1 molecular structure
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2-pentylcyclopent-2-en-1-one

ChemBase ID: 119076
Molecular Formular: C10H16O
Molecular Mass: 152.23344
Monoisotopic Mass: 152.12011513
SMILES and InChIs

SMILES:
C1(=CCCC1=O)CCCCC
Canonical SMILES:
CCCCCC1=CCCC1=O
InChI:
InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3
InChIKey:
ILHZVKAXFCDFMT-UHFFFAOYSA-N

Cite this record

CBID:119076 http://www.chembase.cn/molecule-119076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-pentylcyclopent-2-en-1-one
IUPAC Traditional name
2-cyclopenten-1-one, 2-pentyl-
Synonyms
2-pentylcyclopent-2-enone
2-Pentyl-2-cyclopenten-1-one
2-戊基-2-环戊烯-1-酮
CAS Number
25564-22-1
EC Number
247-104-4
MDL Number
MFCD00036631
PubChem SID
162107281
24862510
PubChem CID
117549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 117549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2152743  LogD (pH = 7.4) 3.2152743 
Log P 3.2152743  Molar Refractivity 47.5008 cm3
Polarizability 18.259748 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
114-116 °C/15 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
0.921 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.473(lit.) expand Show data source
RTECS
GY7310000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
CH3(CH2)4C5H5(=O) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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