Results for:
PubChem ID: 447466

(E)-but-2-enal

Mass-Spectra

Compound Details

Synonymous names
CROTONALDEHYDE
Crotylaldehyde
Methylpropenal
Krotonaldehyd
Aldehyde crotonique
beta-Methylacrolein
trans-Crotonaldehyde
crotoinic aldehyde
Crotonal
Crotonaldehyde, stabilized
Crotonic aldehyde
MLUCVPSAIODCQM-NSCUHMNNSA-N
Propylene aldehyde
Croton aldehyde
Crotonaldehyde, inhibited
Topanel
beta-Methyl acrolein
CRD
1-Formylpropene
2-Butenaldehyde
Topanel CA
trans-2-butenaldehyde
trans- Crotonal
.beta.-Methylacrolein
2-Butenal
3-Methylacrolein, inhibited
Krotonaldehyd [Czech]
AC1L9KW4
AC1Q2A3D
Aldehyde crotonique [French]
Crotonaldehyde, cis-
trans-2-Butenal
(E)-Crotonaldehyde
2-Butenal, inhibited
CROTONALDEHYDE,92%, REMAINDER WATER
E-2-Butenal
GTPL6288
7212AF
but-2-enal
Crotonaldehyde, mixture of cis and trans
UN1143
CCRIS 909
Crotonaldehyde, predominantly trans, 98%
HSDB 252
trans-but-2-enal
DB04381
LS-113
C19377
CCRIS 4501
HSDB 2871
RCRA waste number U053
BBL011428
CHEMBL1086445
DTXSID6020351
Jsp001589
LS-7290
OR000136
OR210206
STL146535
UN 1143
UNII-9G72074TUW component MLUCVPSAIODCQM-NSCUHMNNSA-N
A805141
CHEBI:41607
NCI-C56279
ZINC1686876
6PUW625907
AN-18855
AN-43495
BB0294983
CJ-27860
CROTONALDEHYDE, (E)-
FCH3460384
FCH4685679
KB-49129
NSC 56354
SC-48719
SC-79921
(E)-2-Butenal
(E)-Crotonaldehyde (IUPAC)
BB_SC-6898
BDBM50318489
MFCD00007003
ZINC01686876
AI3-18303
BBV-266436
DB-041741
RTR-003714
TR-003714
UNII-6PUW625907
AKOS005720774
Epitope ID:143635
I14-6213
RCRA waste no. U053
FT-0611626
FT-0631716
FT-0652330
(E)-but-2-enal
I14-18946
EN300-19159
(2E)-but-2-enal
123-73-9
F2191-0167
2-Butenal, (E)-
4170-30-3
NCGC00090830-01
NCGC00090830-02
EINECS 204-647-1
EINECS 224-030-0
15798-64-8
2-Butenal, (2E)-
Crotonaldehyde, stabilized [UN1143] [Poison]
AI3-18303 (USDA)
MolPort-001-783-817
Crotonaldehyde, stabilized [UN1143] [Poison]
Crotonaldehyde, predominantly trans, >=99%, contains 0.1-0.2% BHT as stabilizer, 1% H2O as stabilizer
InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2
Crotonaldehyde, mixture of cis and trans, ratio of cis- and trans-isomers (~1:20), >=99.5% (GC)
Crotonaldehyde, mixture of cis and trans, purum, ratio of cis- and trans-isomers (~1:20), >=98.0% (GC)
Microorganism:

Yes

IUPAC name(E)-but-2-enal
SMILESCC=CC=O
InchiInChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
FormulaC4H6O
PubChem ID447466
Molweight70.091
LogP0.76
Atoms11
Bonds10
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes alkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for trans-crotonaldehyde is 1.96X10-5 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that crotonaldehyde is expected to volatilize from water surfaces(2). 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)(2) is estimated as 40 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)(2) is estimated as 15 days(SRC). Crotonaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Crotonaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 30 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-24 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Weber RC et al; Vapor Pressure Distribution of Selected Organic Chemicals. USEPA-600/2-81-021 p. 16 (1981)
Literature: #The Henry's Law constant for (E)-crotonaldehyde has been experimentally measured to be 1.94X10-5 atm-cu m/mole at 25 deg C(1). This value indicates that (E)-crotonaldehyde will volatilize from water surfaces(2,SRC). The volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 1.7 days(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 15 days(2,SRC). (E)-Crotonaldehyde's vapor pressure, 30 mm Hg(3) and Henry's Law constant(1) indicate that volatilization from dry and moist soil may occur(SRC).
Literature: (1) Hine J, Mookerjee PK; J Org Chem 40: 292-8 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc p. 15-1 to 15-29 (1990) (3) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary 12th ed NY, NY: Van Nostrand Rheinhold Co pg 325 (1993)
Soil Adsorption
The Koc of crotonaldehyde is estimated as 6(SRC), using a water solubility of 1.81X10+5 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that crotonaldehyde is expected to have very high mobility in soil.
Literature: (1) Baxter WF JR; Kirk-Othmer Encycl Chem Tech 3rd ed NY,NY: Wiley 7: 207-18 (1979) (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: 23 (1983)
Literature: #The Koc of (E)-crotonaldehyde is estimated to be approximately 6.2(SRC), using an experimental water solubility of 150,000 mg/L at 20 deg C(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that (E)-crotonaldehyde has very high mobility in soil(SRC).
Literature: (1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. Version 5 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 16-28 (1983)
Vapor Pressure
PressureReference
30 mm Hg at 25 deg CWeber RC et al; Vapor Pressure Distribution of Selected Organic Chemicals. USEPA-600/2-81-021 p. 16 (1981)
Vapor pressure = 3.8X10+1 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 335

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS