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13905-14-1 molecular structure
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1-(1-methylcyclopropyl)propan-2-one

ChemBase ID: 306627
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
C1(CC1)(CC(=O)C)C
Canonical SMILES:
CC(=O)CC1(C)CC1
InChI:
InChI=1S/C7H12O/c1-6(8)5-7(2)3-4-7/h3-5H2,1-2H3
InChIKey:
NBAOSBHFUTWCHC-UHFFFAOYSA-N

Cite this record

CBID:306627 http://www.chembase.cn/molecule-306627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-methylcyclopropyl)propan-2-one
IUPAC Traditional name
1-(1-methylcyclopropyl)propan-2-one
Synonyms
1-(1-methylcyclopropyl)acetone
CAS Number
13905-14-1
MDL Number
MFCD02632330

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3747246  LogD (pH = 7.4) 1.3747246 
Log P 1.3747246  Molar Refractivity 32.6442 cm3
Polarizability 12.9650955 Å3 Polar Surface Area 17.07 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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