Results for:
PubChem ID: 8130

Heptanal

Mass-Spectra

Compound Details

Synonymous names
Heptanal
Heptaldehyde
111-71-7
Enanthaldehyde
n-Heptaldehyde
Enanthal
N-HEPTANAL
Heptyl aldehyde
Heptanaldehyde
Oenanthaldehyde
n-Heptylaldehyde
Oenanthal
Oenanthol
Enanthic aldehyde
Enanthole
Oenanthic aldehyde
Aldehyde C-7
Heptylaldehyde
1-Heptanal
Heptanal (natural)
1-Heptaldehyde
FEMA No. 2540
FEMA Number 2541
n-C6H13CHO
NSC 2190
CCRIS 6041
HSDB 6026
heptan-1-al
EINECS 203-898-4
UNII-92N104S3HF
BRN 1560236
Heptanal-d14
DTXSID0021597
CHEBI:34787
AI3-02066
92N104S3HF
NSC-2190
CHEMBL18104
DTXCID601597
HEPTANAL (ALDEHYDE C-7)
EC 203-898-4
1246819-97-5
CAS-111-71-7
UN3056
Oenanthole
?Heptaldehyde
MFCD00007028
Heptaldehyde, 95%
HEPTANAL [FHFI]
HEPTANAL [FCC]
HEPTANAL [MI]
n-Heptaldehyde [UN3056] [Flammable liquid]
N-HEPTANAL [HSDB]
WLN: VH6
FEMA NUMBER 2540
SCHEMBL22542
BIDD:ER0302
FEMA 2540
Heptaldehyde, analytical standard
NSC2190
Heptanal, >=95%, FCC, FG
STR02180
Tox21_202173
Tox21_302779
BDBM50028829
LMFA06000001
STL453624
AKOS000121137
MCULE-5251820425
Heptaldehyde, technical, >=95% (GC)
NCGC00091807-01
NCGC00091807-02
NCGC00256491-01
NCGC00259722-01
DB-041000
H0025
NS00008989
EN300-24060
n-Heptaldehyde [UN3056] [Flammable liquid]
A802402
Q425827
J-002620
J-521429
F2190-0613
InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H
Microorganism:

Yes

IUPAC nameheptanal
SMILESCCCCCCC=O
InchiInChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
FormulaC7H14O
PubChem ID8130
Molweight114.19
LogP2.3
Atoms8
Bonds5
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID34787
Supernatural-IDSN0098015

mVOC Specific Details

Boiling Point
DegreeReference
152.8 °C peer reviewed
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
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaMycobacterium TuberculosisNANAMellors et al. 2018
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
EukaryotaTrichoderma VirideNAHung et al. 2013
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al. 2000
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Kluyveromyces MarxianusJi et al. 2024
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaMycobacterium Tuberculosis7H9TD/GCxGC-MSno
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSno
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTrichoderma VirideMalt extractGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extractGC/MSno
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaTrametes SuaveolensnaGC/MSno
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Kluyveromyces MarxianusSauce Meat during StorageSPME–GC–MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno