Results for:
PubChem ID: 637564

(2E,4E)-hexa-2,4-dienal

Mass-Spectra

Compound Details

Synonymous names
2,4-HEXADIENAL
142-83-6
Hexa-2,4-dienal
Sorbaldehyde
Sorbic aldehyde
trans,trans-2,4-Hexadienal
(E,E)-2,4-hexadienal
(2E,4E)-hexa-2,4-dienal
2,4-Hexadienal, (2E,4E)-
80466-34-8
2,4-Hexadienal, (E,E)-
(2E,4E)-2,4-Hexadienal
FEMA No. 3429
trans,trans-Hexa-2,4-dienal
2,4-Hexadienal, trans,trans-
73506-81-7
Hexadienal
DTXSID2025391
CHEBI:82334
878K4I6N7T
MFCD00007004
2,4-Hexadienal (mixture of isomers)
(E,E)-2,4-Hexadien-1-al
2-Propyleneacrolein
3-Propyleneacrolein
2,4-Hexadienal (89% trans,trans-, 11% cis,trans-)
1,3-Pentadiene-1-carboxaldehyde
CCRIS 4030
HSDB 7239
(2E,4E)-Hexadienal
EINECS 205-564-3
2,4-(e-e)-hexadienal
BRN 1698401
(E,E)-hexa-2,4-dienal
UNII-878K4I6N7T
(E)-2,(E)-4-Hexadienal
AI3-31142
NSC-16184
NSC-68096
trans,trans-2,4-Hexadien-1-al
e,e-2,4-hexadienal
trans-2,4-hexadienal
t,t-2,4-Hexadienal
(2E,4E) hexadienal
hexadienal (2e,4e-)
2,4-(E,E)-Hexadienal
4-01-00-03545 (Beilstein Handbook Reference)
DTXCID205391
CHEMBL1576086
Hexa-2,4-dienal, (E,E)-
2,4-HEXADIENAL [HSDB]
(2E,4E)-2,4-Hexadienal #
n-Hex-2,4-dienal, trans,trans-
2,4-Hexadien-1-al, (E,E)-
trans,trans-2,4-Hexadienal, 95%
Tox21_200834
LMFA06000006
AKOS015915466
HY-W068035
trans,trans-2,4-Hexadienal, >=95%
NCGC00090786-01
NCGC00090786-02
NCGC00090786-03
NCGC00258388-01
CAS-142-83-6
2,4-Hexadienal, predominantly trans,trans
DB-003137
TRANS,TRANS-2,4-HEXADIENAL [FHFI]
CS-0067535
H0581
C19249
D90909
EN300-113666
trans,trans-2,4-Hexadienal, analytical standard
A807974
A929664
J-007704
Q27155883
Microorganism:

Yes

IUPAC name(2E,4E)-hexa-2,4-dienal
SMILESCC=CC=CC=O
InchiInChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
FormulaC6H8O
PubChem ID637564
Molweight96.13
LogP1.2
Atoms7
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID82334
Supernatural-IDSN0020519-03

mVOC Specific Details

Boiling Point
DegreeReference
174 deg C; 76 deg C @ 30 mm HgLide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V3: 3031
Volatilization
The Henry's Law constant for 2,4-hexadienal is 9.78X10-6 atm-cu m/mole (1). This Henry's Law constant indicates that 2,4-hexadienal 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 3.8 days(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 30 days(SRC). 2,4-Hexadienal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,4-hexadienal from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 4.8 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 19: 1045-48 (1971) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Solubility
In water, 8.1X10+3 mg/L @ 25 deg C /Estimated/
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Jul 14, 2004: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 2,4-hexadienal can be estimated to be 17(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,4-hexadienal is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.8 mm Hg @ 25 deg C /Estimated/US EPA; Estimation Program Interface (EPI) Suite. Ver.3.11. June 10, 2003. Available from, as of Jul 14, 2004: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChaetomium IndicumNAMoisan et al. 2021
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
Lactobacillus PlantarumMa et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChaetomium Indicum1/5th PDA mediumGC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno