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946-33-8 molecular structure
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2-benzylcyclohexan-1-one

ChemBase ID: 91022
Molecular Formular: C13H16O
Molecular Mass: 188.26554
Monoisotopic Mass: 188.12011513
SMILES and InChIs

SMILES:
O=C1C(Cc2ccccc2)CCCC1
Canonical SMILES:
O=C1CCCCC1Cc1ccccc1
InChI:
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey:
CUYLPYBYCYQGCE-UHFFFAOYSA-N

Cite this record

CBID:91022 http://www.chembase.cn/molecule-91022.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzylcyclohexan-1-one
IUPAC Traditional name
2-benzylcyclohexan-1-one
Synonyms
2-Benzylcyclohexan-1-one 98%
2-Benzylcyclohexanone
2-苄基环己酮
2-苯甲基环己酮
CAS Number
946-33-8
EC Number
213-420-6
MDL Number
MFCD00051455
Beilstein Number
2046670
PubChem SID
24874735
162077726
PubChem CID
98945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.609553  LogD (pH = 7.4) 3.609553 
Log P 3.609553  Molar Refractivity 57.5179 cm3
Polarizability 22.585285 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)
Melting Point
28-30°C expand Show data source
Boiling Point
103-105 °C/0.2 mmHg(lit.) expand Show data source
103-105°C/0.2mm expand Show data source
103-105°C/0.2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.024 expand Show data source
1.024 g/mL at 25 °C(lit.) expand Show data source
1.030 expand Show data source
Refractive Index
1.5360 expand Show data source
n20/D 1.536(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2C6H9O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 549959 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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