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3491-63-2 molecular structure
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(2E)-2-phenylpent-2-enal

ChemBase ID: 295292
Molecular Formular: C11H12O
Molecular Mass: 160.21238
Monoisotopic Mass: 160.088815
SMILES and InChIs

SMILES:
CC/C=C(/C=O)\c1ccccc1
Canonical SMILES:
CC/C=C(\c1ccccc1)/C=O
InChI:
InChI=1S/C11H12O/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-9H,2H2,1H3/b11-6-
InChIKey:
YPAJRUMMODCONM-WDZFZDKYSA-N

Cite this record

CBID:295292 http://www.chembase.cn/molecule-295292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-phenylpent-2-enal
IUPAC Traditional name
(2E)-2-phenylpent-2-enal
Synonyms
2-Phenyl-2-pentenal, (E)+(Z)
2-苯基-2-戊烯醛, (E)+(Z)
CAS Number
3491-63-2
EC Number
000-000-0
MDL Number
MFCD00051835
Beilstein Number
1859032
PubChem SID
180680823
PubChem CID
6450204

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 6450204 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8736224  LogD (pH = 7.4) 2.8736224 
Log P 2.8736224  Molar Refractivity 51.0926 cm3
Polarizability 19.469992 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
124-126°C/14mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
Density
1.005 expand Show data source
Refractive Index
1.5510 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
90+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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