Results for:
PubChem ID: 637511

(E)-3-phenylprop-2-enal

Mass-Spectra

Compound Details

Synonymous names
cinnamaldehyde
trans-Cinnamaldehyde
14371-10-9
104-55-2
Cinnamic aldehyde
Cinnamal
3-Phenylacrylaldehyde
(E)-Cinnamaldehyde
Zimtaldehyde
2-Propenal, 3-phenyl-
(2E)-3-phenylprop-2-enal
3-Phenylpropenal
Phenylacrolein
trans-Cinnamic aldehyde
Cinnamylaldehyde
(E)-3-phenylprop-2-enal
(E)-3-Phenylpropenal
(E)-3-Phenyl-2-propenal
2-propenal, 3-phenyl-, (2E)-
Cassia aldehyde
3-Phenylacrolein
3-phenylprop-2-enal
Cinnemaldehyde
Cinnamyl aldehyde
Abion CA
Cinnamaldehyde, (E)-
trans-Cinnamylaldehyde
Benzylideneacetaldehyde
beta-Phenylcrolein
3-Phenyl-2-propenal
3-Phenyl-2-propenaldehyde
Acrolein, 3-phenyl-
3-Fenylpropenal
FEMA No. 2286
3-Phenyl-2-propen-1-al
trans-3-Phenyl-2-propenal
(E)-Cinnamic aldehyde
NCI-C56111
2-Propenal, 3-phenyl-, (E)-
(2E)-3-phenylacrylaldehyde
.beta.-phenylacrolein
CHEBI:16731
Cinnamaldehyde, trans-
(E)-3-Phenyl-propenal
MFCD00007000
NSC-16935
NSC-40346
SR60A3XG0F
(3E)-3-phenylprop-2-enal
(2E)-3-Phenyl-2-propenal
CHEMBL293492
Aldehyd skoricovy
DTXSID6024834
XC-800
NCGC00091512-04
NSC 16935
WLN: VH1U1R
DTXCID504834
3-phenyl-propenal
Caswell No. 221A
FEMA Number 2286
3-Fenylpropenal [Czech]
Aldehyd skoricovy [Czech]
Cinnamic aldehyde (natural)
Hefty Dog and Cat Repellent
CAS-14371-10-9
CCRIS 3189
CCRIS 6222
Cinnamaldehyde [NF]
HSDB 209
EINECS 203-213-9
UNII-SR60A3XG0F
DTXSID1024835
EPA Pesticide Chemical Code 040506
BRN 0605737
BRN 1071571
e-cinnamaldehyde
AI3-00473
AI3-33275
transcinnamaldehyde
|A-Phenylacrolein
trans cinnamaldehyde
CNMA
(trans)-cinnamaldehyde
trans cinnamic aldehyde
trans-3-Phenylacrolein
CINNAMAL [INCI]
trans-3-phenyl-propenal
(E)-phenylvinyl aldehyde
(E)-3-phenylacrylaldehyde
bmse010257
Epitope ID:150921
CINNAMALDEHYDE [II]
CINNAMALDEHYDE [MI]
EC 203-213-9
trans-3-Phenylacrylaldehyde
Trans-Cinnamaldehyde ,(S)
SCHEMBL3441
trans-Cinnamaldehyde, 99%
(E)-3-phenyl-acrylaldehyde
CINNAMALDEHYDE [FCC]
trans-Cinnamaldehyde; trans-3-Phenylacrylaldehyde
Cinnamaldehyde (trans), neat
CINNAMALDEHYDE [FHFI]
CINNAMALDEHYDE [HSDB]
2-07-00-00273 (Beilstein Handbook Reference)
4-07-00-00984 (Beilstein Handbook Reference)
MLS002454394
CINNAMALDEHYDE (TRANS)
trans-Cinnamaldehyde, >=99%
DTXCID904835
GTPL2423
(E)-cinnamaldehyde (incorrect)
CINNAMALDEHYDE [USP-RS]
CINNAMALDEHYDE [WHO-DD]
trans-cinnamaldehyde (incorrect)
CHEBI:142921
HMS2268O08
HMS3885E04
HY-N0609
NSC16935
NSC40346
Tox21_111144
Tox21_200272
Tox21_201804
Tox21_303271
BDBM50203065
s3763
STK397371
AKOS000119171
Cinnamaldehyde, natural, >=95%, FG
CCG-266119
DB14184
Cinnamaldehyde min. 98%, for synthesis
Cinnamaldehyde 100 microg/mL in Toluene
NCGC00091512-01
NCGC00091512-02
NCGC00091512-05
NCGC00091512-06
NCGC00091512-07
NCGC00257017-01
NCGC00257826-01
NCGC00259353-01
trans-Cinnamaldehyde, analytical standard
AS-12078
AS-75456
CAS-104-55-2
SMR000112334
trans-Cinnamaldehyde, >=98%, FCC, FG
(E)-3-phenyl-2-propenal(E)-cinnamaldehyde
DB-003796
AM20060482
CS-0009609
NS00003408
EN300-19160
C00903
Cinnamaldehyde, Vetec(TM) reagent grade, 93%
D72477
EN300-735819
A801001
Q204036
W-205597
B99DD6C7-1C6D-4FE3-A172-54BFDB987683
Z3219847383
CINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC]
Cinnamaldehyde, United States Pharmacopeia (USP) Reference Standard
InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4
TRANS-CINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC]
Microorganism:

Yes

IUPAC name(E)-3-phenylprop-2-enal
SMILESC1=CC=C(C=C1)C=CC=O
InchiInChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
FormulaC9H8O
PubChem ID637511
Molweight132.16
LogP1.9
Atoms10
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic aldehydes aldehydes benzenoids aromatic compounds benzaldehydes
CHEBI-ID16731
Supernatural-IDSN0187402-02

mVOC Specific Details

Boiling Point
DegreeReference
253 °C peer reviewed
Volatilization
The Henry's Law constant for cinnamaldehyde is estimated as 3.5X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.89X10-2 mm Hg(1), and water solubility, 1,420 mg/L(2). This Henry's Law constant indicates that cinnamaldehyde is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 290 hours (SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 91 days(SRC). Cinnamaldehyde's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Cinnamaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. New York, NY: McGraw Hill (1984) (2) Valvani SC et al; J Pharm Sci 70: 502-7 (1981) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of cinnamaldehyde is estimated as 37(SRC), using a log Kow of 1.9(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that cinnamaldehyde is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 53 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.89X10-2 mm Hg at 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
MS-MS Spectrum 5964 - EI-B (HITACHI M-80B) Positive
MS-MS Spectrum 2311 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5963 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 2312 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 182496
MS-MS Spectrum 180164
MS-MS Spectrum 5957 - EI-B (HITACHI RMU-7M) Positive
MS-MS Spectrum 180163
MS-MS Spectrum 180162
MS-MS Spectrum 5961 - EI-B (HITACHI RMU-6M) Positive
MS-MS Spectrum 5965 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 5958 - EI-B (JEOL JMS-D-3000) Positive
MS-MS Spectrum 5962 - CI-B (HITACHI M-80) Positive
MS-MS Spectrum 2310 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5959 - EI-B (SHIMADZU QP-1000) Positive
MS-MS Spectrum 182498
MS-MS Spectrum 5960 - EI-B (SHIMADZU QP-1000) Positive
MS-MS Spectrum 182497
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
ProkaryotaStereum SubpileatumNABirkinshaw et al. 1957
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
ProkaryotaStereum Subpileatumno