Results for:
PubChem ID: 31241

2-ethylhexanal

Mass-Spectra

Compound Details

Synonymous names
2-Ethylhexanal
123-05-7
Hexanal, 2-ethyl-
2-Ethylhexaldehyde
3-Formylheptane
2-Ethylcaproaldehyde
2-Ethylhexylaldehyde
Butylethylacetaldehyde
Ethylbutylacetaldehyde
ETHYLHEXALDEHYDE
Butyl ethyl acetaldehyde
alpha-Ethylcaproaldehyde
.alpha.-Ethylcaproaldehyde
beta-Propyl-alpha-ethylacrolein
2-ethyl-hexanal
NSC 42871
.alpha.-Ethylhexanal
2-Ethylcapronaldehyde
2-Ethylhexan-1-al
SEN8S34O6U
DTXSID9025291
CHEBI:87809
NSC-42871
DTXCID005291
CAS-123-05-7
CCRIS 4643
HSDB 5142
EINECS 204-596-5
UNII-SEN8S34O6U
BRN 1700556
ethylhexanal
AI3-26805
2-ethyl hexanal
alpha-Ethylhexanal
2-Ethylhexyl Aldehyde
2-Ethylhexanal, 96%
EC 204-596-5
2-ETHYL-1-HEXANAL
SCHEMBL15760
4-01-00-03345 (Beilstein Handbook Reference)
2-EH
CHEMBL1558074
WLN: VHY4 & 2
2-Ethylhexanal, analytical standard
2-ETHYLHEXYLALDEHYDE [HSDB]
NSC42871
Tox21_202095
Tox21_303326
2-ETHYLHEXANAL, (+/-)-
BBL010642
MFCD00006987
STK801684
AKOS005607756
CAPROALDEHYDE, .ALPHA.-ETHYL-
MCULE-1141216024
NCGC00091728-01
NCGC00091728-02
NCGC00256965-01
NCGC00259644-01
VS-02601
.BETA.-PROPYL-.ALPHA.-ETHYLACROLEIN
DB-041706
E0125
NS00008138
EN300-321440
Q209379
J-660018
Microorganism:

Yes

IUPAC name2-ethylhexanal
SMILESCCCCC(CC)C=O
InchiInChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
FormulaC8H16O
PubChem ID31241
Molweight128.21
LogP2.6
Atoms9
Bonds5
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID87809
Supernatural-IDSN0205215

mVOC Specific Details

Boiling Point
DegreeReference
163 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylhexaldehyde is estimated as 8.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 2 mm Hg at 25 deg C(1), and water solubility, 400 mg/L(2). This Henry's Law constant indicates that 2-ethylhexaldehyde 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 4.6 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 4.9 days(SRC). 2-Ethylhexaldehyde's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2-ethylhexaldehyde from dry soil surfaces may exist(SRC) based upon a vapor pressure of 2 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Hann RW Jr, Jensen PA; Water Quality Characteristics of Hazardous Materials. NTIS-PB-285946 Texas A&M Univ College Station Environmental Engineering Div 1751 pp (1977) (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
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2-ethylhexaldehyde can be estimated to be 18(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2-ethylhexaldehyde is expected to have very high mobility in soil(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.0 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANABazemore et al. 2012
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
ProkaryotaBacillus Tequilensisantifungal activity against the hyphae growth of Ceratocystis fimbriatarhizosphere soil of a sweet potato variety (Xushu-36) from Xuzhou Academy of Agricultural Sciences in China in 2016Xu et al. 2021
EukaryotaTrichoderma VirideNAHung et al. 2013
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Maltaromaticumn/aNAErcolini et al. 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusSDA + ElastinTD/GC-MSno
EukaryotaAspergillus FumigatusSDA + BSATD/GC-MSno
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSno
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSno
ProkaryotaBacillus TequilensisLB mediaHS-SPME/GC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaCarnobacterium Maltaromaticumn/an/ano