Results for:
PubChem ID: 8130

Heptanal

Mass-Spectra

Compound Details

Synonymous names
Enanthaldehyde
Oenanthaldehyde
Heptanaldehyde
Heptylaldehyde
Heptaldehyde
Enanthal
Enanthic aldehyde
Enanthole
FXHGMKSSBGDXIY-UHFFFAOYSA-N
Heptanal
Oenanthal
Oenanthic aldehyde
Oenanthol
Heptyl aldehyde
Heptaldehyde, analytical standard
n-Heptylaldehyde
n-Heptaldehyde
N-HEPTANAL
1-Heptaldehyde
AC1Q2VTY
AC1L1QBZ
1-Heptanal
7-oxoheptyl
Heptanal (natural)
heptan-1-al
Aldehyde C-7
Heptaldehyde, 95%
UN3056
SCHEMBL22542
7790AF
NSC2190
CHEMBL18104
n-C6H13CHO
CTK8A9248
WLN: VH6
ACMC-2099ah
LS-538
BIDD:ER0302
RP19154
HSDB 6026
92N104S3HF
LTBB001075
C14390
CCRIS 6041
OR010916
FEMA Number 2541
LP110380
LP067624
STL453624
Jsp000879
NSC 2190
NSC-2190
DTXSID0021597
DSSTox_CID_1597
CHEBI:34787
ZINC1577197
A802402
UNII-92N104S3HF
SC-79363
DSSTox_GSID_21597
ANW-16311
AN-43085
BDBM50028829
MFCD00007028
DSSTox_RID_76224
LMFA06000001
TR-002299
RTR-002299
AI3-02066
J-521429
S14-1468
J-002620
AKOS000121137
FEMA No. 2540
BRN 1560236
Tox21_202173
Tox21_302779
Heptaldehyde, technical, >=95% (GC)
111-71-7
F2190-0613
Heptanal, >=95%, FCC, FG
NCGC00259722-01
NCGC00256491-01
NCGC00091807-02
NCGC00091807-01
MCULE-5251820425
EINECS 203-898-4
CAS-111-71-7
n-Heptaldehyde [UN3056] [Flammable liquid]
MolPort-001-769-756
n-Heptaldehyde [UN3056] [Flammable liquid]
InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H
IUPAC nameheptanal
SMILESCCCCCCC=O
InchiInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
FormulaC7H14O
PubChem ID8130
Molweight114.188
LogP2.1
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehyde aldehydes

mVOC Specific Details

Volatilization
The Henry's Law constant for heptanal is 2.7X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-heptanal 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 7 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 5 days(SRC). n-Heptanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Heptanal is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 3.52 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; Data Compilation Tables of Properties of Pure Compounds NY, NY: Amer Inst for Phys Prop Data (1989)
Soil Adsorption
The Koc of n-heptanal is estimated as 86(SRC), using a water solubility of 1250 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-heptanal is expected to have high mobility in soil.
Literature: (1) Suzuki T; J Computer-Aided Molecular Design 5:149-66 (1991) (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
3.52 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.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
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
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiTrichodema PseudokoningiiMalt extractGC/MS
FungiTrichodema VirideMalt extractGC/MS
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
FungiFomitopsis PinicolanaGC/MSNo
FungiGanoderma LucidumnaGC/MSNo
FungiTrametes SuaveolensnaGC/MSNo