Results for:
PubChem ID: 31241

2-ethylhexanal

Mass-Spectra

Compound Details

Synonymous names
Butylethylacetaldehyde
Ethylbutylacetaldehyde
ETHYLHEXALDEHYDE
alpha-Ethylcaproaldehyde
LGYNIFWIKSEESD-UHFFFAOYSA-N
alpha-Ethylhexanal
Butyl ethyl acetaldehyde
2-Ethylcaproaldehyde
2-Ethylcapronaldehyde
2-Ethylhexylaldehyde
beta-Propyl-alpha-ethylacrolein
2-Ethylhexaldehyde
3-Formylheptane
2-Ethylhexanal
2-Ethylhexyl Aldehyde
Ethylhexaldehyde (Related)
.alpha.-Ethylcaproaldehyde
ACMC-1BUCA
2-Ethylhexanal, analytical standard
AC1L1L7S
AC1Q2V8S
2-ethyl-hexanal
2-ethyl hexanal
.alpha.-Ethylhexanal
KSC175Q0N
SCHEMBL15760
CTK0H5806
E0125
LS-675
NSC42871
HSDB 5142
CCRIS 4643
2-Ethylhexan-1-al
BBL010642
LP094629
CHEMBL1558074
OR019889
SBB060148
STK801684
DTXSID9025291
Hexanal, 2-ethyl-
DSSTox_CID_5291
CHEBI:87809
2-Ethylhexanal, 96%
DSSTox_GSID_25291
NSC 42871
AN-22899
ANW-18094
KB-68624
NSC-42871
BB_SC-0370
DSSTox_RID_77728
MFCD00006987
RT-000719
ST51046384
DB-041706
AI3-26805
J-660018
AKOS005607756
WLN: VHY4 & 2
FT-0612272
BRN 1700556
I14-48858
Tox21_303326
Tox21_202095
UN 1191 (Related)
123-05-7
NCGC00091728-01
MCULE-1141216024
NCGC00259644-01
NCGC00256965-01
NCGC00091728-02
CAS-123-05-7
EINECS 204-596-5
58712-00-8
MolPort-001-794-225
97572-EP2305662A1
4-01-00-03345 (Beilstein Handbook Reference)
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
FormulaC4H9CH(C2H5)CHO
PubChem ID31241
Molweight128.215
LogP2.64
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Maltaromaticumn/aErcolini et al., 2009
FungiTrichoderma VirideHung et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Maltaromaticumn/an/a
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes