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25870-62-6 molecular structure
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1-phenylhexan-2-one

ChemBase ID: 107868
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
CCCCC(=O)Cc1ccccc1
Canonical SMILES:
CCCCC(=O)Cc1ccccc1
InChI:
InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChIKey:
DYQAZJQDLPPHNB-UHFFFAOYSA-N

Cite this record

CBID:107868 http://www.chembase.cn/molecule-107868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylhexan-2-one
IUPAC Traditional name
1-phenylhexan-2-one
Synonyms
Benzyl n-butyl ketone
1-Phenyl-2-hexanone
BENZYL-n-BUTYL KETONE
1-苯基-2-己酮
CAS Number
25870-62-6
EC Number
247-306-2
MDL Number
MFCD00027240
Beilstein Number
2044423
PubChem SID
162093542
PubChem CID
33191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.743506  H Acceptors
H Donor LogD (pH = 5.5) 3.5302927 
LogD (pH = 7.4) 3.5302927  Log P 3.5302927 
Molar Refractivity 54.7456 cm3 Polarizability 21.47779 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
153°C/20mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
0.940 expand Show data source
Refractive Index
1.5010 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205277 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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