Results for:
PubChem ID: 637511

(E)-3-phenylprop-2-enal

Mass-Spectra

Compound Details

Synonymous names
Benzylideneacetaldehyde
transcinnamaldehyde
Cinnamylaldehyde
cinnamaldehyde
Cinnemaldehyde
Phenylacrolein
trans-Cinnamylaldehyde
Zimtaldehyde
beta-phenylacrolein
trans cinnamaldehyde
trans-Cinnamaldehyde
Aldehyd skoricovy
beta-Phenylcrolein
Cinnamal
Cinnamic aldehyde
Cinnamyl aldehyde
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
3-Phenylacrylaldehyde
Cassia aldehyde
NATURAL CINNAMIC ALDEHYDE
Cinnamaldehyde, Natural
CNMA
trans-3-Phenylacrylaldehyde
trans-Cinnamaldehyde, analytical standard
trans-Cinnamic aldehyde
3-Phenylacrolein
3-Phenylpropenal
AC1LCUDE
3-Fenylpropenal
Nat. Cinnamaldehyde
Abion CA
AC1Q6BJW
AC1Q6PPL
trans-3-Phenylacrolein
trans-Cinnamaldehyde; trans-3-Phenylacrylaldehyde
C9H8O
CINNAMALDEHYDE (TRANS)
Cinnamaldehyde, trans-
Cinnamaldehyde [NF]
(E)-Cinnamaldehyde
Cinnamic aldehyde (natural)
Hefty Dog and Cat Repellent
SCHEMBL3441
SR60A3XG0F
trans-Cinnamaldehyde, >=99%
(E)-phenylvinyl aldehyde
3-Phenyl-2-propenaldehyde
Aldehyd skoricovy [Czech]
GTPL2423
M181
trans-Cinnamaldehyde, 99%
UNII-SR60A3XG0F
(E)-Cinnamic aldehyde
HMDB03441
HSDB 209
N1482
3-Fenylpropenal [Czech]
3-Phenyl-2-propenal
3-phenylprop-2-enal
CHEMBL293492
Cinnamaldehyde (trans), neat
LS-378
LS-850
NSC16935
NSC40346
RL00215
WLN: VH1U1R
(2E)-3-phenylacrylaldehyde
bmse010257
C00903
CCRIS 3189
CCRIS 6222
HMS2268O08
(E)-3-Phenylpropenal
Acrolein, 3-phenyl-
AK158901
BBL010378
BT000131
DTXSID6024834
FEMA Number 2286
LP074438
OR025072
SBB028652
STK397371
trans-3-Phenyl-2-propenal
(E)-3-phenyl-acrylaldehyde
A801001
CHEBI:16731
DSSTox_CID_4834
NCI-C56111
R501736
ZINC1532777
AJ-26812
AK-77787
AN-24684
Caswell No. 221A
Cinnamaldehyde, (E)-
cinnamic aldehyde, (E)-isomer
CJ-24256
DSSTox_GSID_24834
KB-76097
KB-81236
NSC 16935
NSC-16935
NSC-40346
SC-19143
ST2407775
BB_NC-2240
BDBM50203065
DSSTox_RID_77548
MFCD00007000
ZINC01532777
(E)-3-Phenyl-propenal
ACN-035400
AI3-00473
AI3-33275
AM20060482
Cinnamaldehyde, natural, >=95%, FG
DB-003796
RT-001454
RTR-001003
ST24024694
ST50213393
TR-001003
AKOS000119171
EPA Pesticide Chemical Code 040506
Epitope ID:150921
I14-7336
W-205597
2-Propenal, 3-phenyl-
BRN 0605737
BRN 1071571
FEMA No. 2286
FT-0631572
FT-0696806
FT-0697676
MLS002454394
SMR000112334
Cinnamaldehyde, 95% 100g
3-Phenyl-2-propen-1-al
Cinnamaldehyde, Vetec(TM) reagent grade, 93%
Tox21_111144
Tox21_201804
Tox21_303271
trans-Cinnamaldehyde, >=98%, FCC, FG
104-55-2
I14-109742
(E)-3-Phenyl-2-propenal
(E)-3-phenylprop-2-enal
NCGC00091512-01
NCGC00091512-02
NCGC00091512-04
NCGC00091512-05
NCGC00091512-06
NCGC00091512-07
NCGC00257017-01
NCGC00259353-01
(2E)-3-Phenyl-2-propenal
(2E)-3-phenylprop-2-enal
(3E)-3-phenylprop-2-enal
EINECS 203-213-9
14371-10-9
57194-69-1
(E)-3-phenyl-2-propenal(E)-cinnamaldehyde
CAS-14371-10-9
MolPort-000-871-213
2-propenal,3-phenyl-,(E)-
58840-EP2305682A1
58840-EP2308879A1
TRANS-CINNAMALDEHYDE (SEE ALSO CINNAMALDEHYDE (104-55-2))
2-Propenal, 3-phenyl-, (E)-
2-07-00-00273 (Beilstein Handbook Reference)
2-propenal, 3-phenyl-, (2E)-
4-07-00-00984 (Beilstein Handbook Reference)
CINNAMALDEHYDE (SEE ALSO TRANS-CINNAMALDEHYDE (14371-10-9))
B99DD6C7-1C6D-4FE3-A172-54BFDB987683
2-Propenal, 3-phenyl-, (E)- (9CI)
InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4
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
Molweight132.162
LogP1.98
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes carboxylic acids benzenoids

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Fungi Stereum SubpileatumBirkinshaw et al 1958
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Fungi Stereum Subpileatumno