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14371-10-9 molecular structure
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3-phenylprop-2-enal

ChemBase ID: 92763
Molecular Formular: C9H8O
Molecular Mass: 132.15922
Monoisotopic Mass: 132.05751488
SMILES and InChIs

SMILES:
O=C/C=C/c1ccccc1
Canonical SMILES:
O=C/C=C/c1ccccc1
InChI:
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
InChIKey:
KJPRLNWUNMBNBZ-UHFFFAOYSA-N

Cite this record

CBID:92763 http://www.chembase.cn/molecule-92763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylprop-2-enal
(2E)-3-phenylprop-2-enal
IUPAC Traditional name
3-phenyl-2-propenal
cinnamal
Synonyms
Cinnamaldehyde
trans-3-Phenyl-2-propenal
trans-Cinnamaldehyde
(2E)-3-Phenylprop-2-enal
trans-Cinnamaldehyde
Cinnamic aldehyde
trans-cinnamaldehyde
Cinnamaldehyde
Cinnamaldehyde
3-Phenylprop-2-enal
CINNAMIC ALDEHYDE
trans-3-Phenylacrolein
3-苯基丙-2-烯醛
3-苯基-2-丙烯醛
反式肉桂醛
反-肉桂醛
CAS Number
14371-10-9
104-55-2
EC Number
203-213-9
MDL Number
MFCD00007000
Beilstein Number
1071571
Merck Index
142297
PubChem SID
24893018
24890286
24900953
24854395
162079461
24900954
PubChem CID
637511
CHEBI ID
16731
CHEMBL
293492
Chemspider ID
553117
FEMA ID
2286
IUPHAR ligand ID
2423
KEGG ID
C00903
Unique Ingredient Identifier
SR60A3XG0F
Wikipedia Title
Cinnamaldehyde
Council of Europe Number
102
102c
Flavis Number
5.014

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.97747  LogD (pH = 7.4) 1.97747 
Log P 1.97747  Molar Refractivity 42.1345 cm3
Polarizability 15.781555 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)
Solubility
Slightly Soluble in water expand Show data source
Apperance
Oil expand Show data source
Yellow oil expand Show data source
Melting Point
-7.5 °C expand Show data source
-7.5°C expand Show data source
-7.5 °C expand Show data source
-8°C expand Show data source
-9--4 °C(lit.) expand Show data source
Boiling Point
246 °C at 1014 hPa expand Show data source
248 °C(lit.) expand Show data source
248°C expand Show data source
248 °C expand Show data source
250-252 °C(lit.) expand Show data source
250-252°C expand Show data source
Flash Point
120 °C (closed cup) expand Show data source
125 °C expand Show data source
131°C(268°F) expand Show data source
159.8 °F expand Show data source
257 °F expand Show data source
71 °C expand Show data source
71°C expand Show data source
71 °C expand Show data source
Density
1.0497 g/cm3 at 20 °C expand Show data source
1.05 g/mL expand Show data source
1.05 g/mL at 25 °C(lit.) expand Show data source
1.050 expand Show data source
Refractive Index
1.6220 expand Show data source
n20/D 1.621(lit.) expand Show data source
n20/D 1.622 expand Show data source
n20/D 1.622(lit.) expand Show data source
Vapor Pressure
2.25 hPa at 20 °C expand Show data source
Vapor Density
4.6 (vs air) expand Show data source
Viscosity
? cP at ?°C expand Show data source
Organoleptic
cinnamon; clove; spicy expand Show data source
cinnamon; clove; spicy; sweet; vanilla expand Show data source
Storage Condition
2-8°C, Store Under Nitrogen expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Keep Cold/Air Sensitive/Store under Argon expand Show data source
RTECS
GD6475000 expand Show data source
GD6476000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Packing Group
None expand Show data source
Australian Hazchem
3YE expand Show data source
Risk Statements
36/37/38-43 expand Show data source
36/38-43 expand Show data source
R:10-36/37/38 expand Show data source
R36 R37 R38 expand Show data source
Safety Statements
24-26-37 expand Show data source
26-36/37 expand Show data source
S:16-20-25-26-37/39 expand Show data source
S26 S36 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
NFPA704
NFPA 704 diagram
2
2
0
expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
H315-H319-H317-H303-H313 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280G-P262-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (182.60) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥93% expand Show data source
≥95.0% (GC) expand Show data source
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
95+% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤1% cinnamic acid expand Show data source
Biological Source
from cassia oil expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H5CH=CHCHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150690 external link
Purity: 99%
1 ml = approx. 1.05 g
Sigma Aldrich - C80687 external link
Packaging
1 kg in poly bottle
25, 500 g in poly bottle
Sigma Aldrich - 239968 external link
Packaging
50 g in glass bottle
Sigma Aldrich - W228605 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum
Application
Buildingblock - Cinnamaldehyde is an unsaturated aldehyde so it can easily react to many different compounds to be used in a wide range of fragrance compositions. It is also a building block for several agrochemicals (miticides) or for derivatives like cinnamic alcohol, 3-phenylpropanol, cinnamonitrile, 3-phenylpropionylaldehyde (fragrances and as an alternative to enalapril, lisinopril and ramipril).
Sigma Aldrich - W228613 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in comp drum
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. W228613.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For reaction with 1,2-Ethanedithiol, L12865 to give the dithiolane, followed by coupling with trimethylsilylmethyl magnesium chloride, catalyzed by Dichlorobis(triphenylphosphine)nickel(II), 13930, as an example of Ni catalyzed coupling of dithioacetals with Grignards, see: J. Org. Chem., 53, 5582 (1988); Org. Synth. Coll., 9, 727 (1998):
  • • For details of the 1,2-addition of a functionalized Zn-Cu organometallic RCu(CN)ZnI to give an allylic alcohol, see; Org. Synth. Coll., 9, 502 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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