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5349-62-2 molecular structure
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4-methyl-1-phenylpentan-2-one

ChemBase ID: 147436
Molecular Formular: C12H16O
Molecular Mass: 176.25484
Monoisotopic Mass: 176.12011513
SMILES and InChIs

SMILES:
CC(C)CC(=O)Cc1ccccc1
Canonical SMILES:
CC(CC(=O)Cc1ccccc1)C
InChI:
InChI=1S/C12H16O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey:
DTYGTEGDVPAKDA-UHFFFAOYSA-N

Cite this record

CBID:147436 http://www.chembase.cn/molecule-147436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-1-phenylpentan-2-one
IUPAC Traditional name
4-methyl-1-phenylpentan-2-one
Synonyms
Benzyl isobutyl ketone
4-Methyl-1-phenyl-2-pentanone
苄基异丁基酮
4-甲基-1-苯基-2-戊酮
CAS Number
5349-62-2
EC Number
226-316-0
MDL Number
MFCD00015639
PubChem SID
24901298
162241624
PubChem CID
219672
FEMA ID
2740
Council of Europe Number
159
Flavis Number
7.025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W274003 external link Add to cart Please log in.
Data Source Data ID
PubChem 219672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.71265  H Acceptors
H Donor LogD (pH = 5.5) 3.3727431 
LogD (pH = 7.4) 3.3727431  Log P 3.3727431 
Molar Refractivity 54.6932 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 Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
250-251 °C(lit.) expand Show data source
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
0.949 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.498(lit.) expand Show data source
Organoleptic
spicy; woody; sweet 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 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥92% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Impurities
1.6% 4-methyl-1-phenyl-2-pentanol expand Show data source
Linear Formula
(CH3)2CHCH2COCH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W274003 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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