Results for:
PubChem ID: 454

Compound Details

Synonymous names
Caprylaldehyde
Caprylaldehyd
Kaprylaldehyd
Octanaldehyde
Octylaldehyd
OCTYLALDEHYDE
Oktylaldehyd
Octaldehyde
Caprylic aldehyde
NUJGJRNETVAIRJ-UHFFFAOYSA-N
Octanoic aldehyde
Albumin tannate
n-Caprylaldehyde
n-Octanaldehyde
Octanal
Octyl aldehydes
Oktanal
n-Octaldehyde
Octyl aldehyde
1-Caprylaldehyde
Antifoam-LF
1-Octylaldehyde
n-CAPRYLIC ALDEHYDE
n-Octanal
n-Octylal
Octanal, analytical standard
1-Octaldehyde
n-Octyl aldehyde
Aldehyde C8
1-octanal
Octanal, tech
AC1Q2VW5
n -octanal
ACMC-1BNV4
Octanal (natural)
AC1L199S
ALDEHIDO C-8
Aldehyde C-8
C-8 aldehyde
KSC176O0J
U306
CHEMBL18407
NSC1508
NSC8969
octan-1-al
Octanal, tech.
SCHEMBL28601
CTK0H6704
HMDB01140
O0044
Octanal, 99%
QSPL 183
WLN: VH7
NE10467
RP19811
bmse000851
C01545
HSDB 5147
XGE9999H19
DTXSID3021643
LP070181
LS-2994
NSC 1508
NSC-1508
NSC-8969
SBB059871
CHEBI:17935
DSSTox_CID_1643
UNII-XGE9999H19
ZINC1529222
AN-43519
ANW-18192
DSSTox_GSID_21643
KB-59271
TRA0069032
BDBM50028817
DSSTox_RID_76257
LMFA06000028
MFCD00007029
AI3-03961
DB-046356
RTR-003752
ST51046136
TR-003752
AKOS009031567
J-660019
Q-200605
BRN 1744086
FEMA No. 2797
FT-0626917
FT-0631629
FT-0631722
FT-0673199
I14-13649
EN300-19768
Tox21_201415
Tox21_300337
124-13-0
Octanal, >=95%, FCC, FG
MCULE-7111365457
NCGC00247997-01
NCGC00247997-02
NCGC00254427-01
NCGC00258966-01
CAS-124-13-0
EINECS 204-683-8
Octanal, natural, >=95%, FCC, FG
MolPort-001-783-783
97569-EP2305662A1
97569-EP2374783A1
97569-EP2377841A1
97723-EP2287158A1
97723-EP2305662A1
4-01-00-03337 (Beilstein Handbook Reference)
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H
Microorganism:

Yes

IUPAC nameoctanal
SMILESCCCCCCCC=O
InchiInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
FormulaC8H16O
PubChem ID454
Molweight128.215
LogP2.54
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

mVOC Specific Details

Boiling Point
DegreeReference
171 deg CLide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-402
Volatilization
The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde 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 5 hrs(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 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of octylaldehyde from dry soil surfaces may exist based upon a vapor pressure of 1.18 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. Hemisphere Publ Corp, NY, NY, 4 Vol (1987)
Soil Adsorption
The Koc of octylaldehyde is estimated as 130(SRC), using a water solubility of 560 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. V5. College of Pharmacy, University of Arizona-Tucson, AZ. PC Version (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.18 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaClostridium Difficileoutbreak 2006 UKRees et al 2016
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiTrichoderma VirideHung et al., 2013
FungiTuber Aestivumn/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
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaTolypothrix Distortan/an/a
FungiFomes FomentariusGC-MS (SIM)yes
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS