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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
Microorganism:
Yes
IUPAC name
heptanal
SMILES
CCCCCCC=O
Inchi
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
Formula
C
7
H
1
4
O
PubChem ID
8130
Molweight
114.188
LogP
2.1
Atoms
22
Bonds
21
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehyde
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
Pressure
Reference
3.52 mm Hg at 25 deg C
Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
MS-MS Spectrum 18730
MS-MS Spectrum 12056
MS-MS Spectrum 12057
MS-MS Spectrum 18729
MS-MS Spectrum 12058
MS-MS Spectrum 18728
1D-NMR-Links
1D NMR Spectrum 2156 - JEOL 90 MHz 1H NMR
1D NMR Spectrum 2843 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Lactobacillus Rhamnosus CIRM1436
na
Domiati cheese
PogaÄić et al., 2016
Fungi
Fusarium Graminearum 15AcDON
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON 1001ta
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON ZFR 29
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_4
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 15AcDON_9
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1002t
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 11791
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 1509
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON 8046
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL38369
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON NRRL6394
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 15
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 37
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum 3AcDON ZFR 51
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 119
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 23
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV ZFR 48
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_5
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_6
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_7
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_8
n/a
Busko et al., 2014
Fungi
Fusarium Graminearum NIV_9
n/a
Busko et al., 2014
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Trichodema Pseudokoningii
n/a
Wheatley et al., 1997
Fungi
Trichodema Viride
n/a
Wheatley et al., 1997
Fungi
Trichoderma Viride
Hung et al., 2013
Fungi
Tuber Aestivum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Melanosporum
n/a
Agricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).
Diaz et al., 2003
Fungi
Tuber Mesentericum
n/a
Fortywoodland of the Basilicata region
Mauriello et al., 2004
Bacteria
Streptococcus Mutans DSM 20523
as a biomarker for a breath test for detection of caries
Hertel et al., 2015
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Trametes Suaveolens
na
near Zachersmühle, Göppingen, southern Germany
Rösecke et al., 2000
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Lactobacillus Rhamnosus CIRM1436
curd-based broth medium
GC/MS
Yes
Fungi
Fusarium Graminearum 15AcDON
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON 1001ta
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON ZFR 29
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_4
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 15AcDON_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1002t
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 11791
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 1509
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON 8046
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL38369
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON NRRL6394
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 15
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 37
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum 3AcDON ZFR 51
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 119
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 23
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV ZFR 48
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_5
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_6
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_7
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_8
yeast extract sucrose agar
SPME/GC-MS
Fungi
Fusarium Graminearum NIV_9
yeast extract sucrose agar
SPME/GC-MS
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Trichodema Pseudokoningii
Malt extract
GC/MS
Fungi
Trichodema Viride
Malt extract
GC/MS
Fungi
Trichoderma Viride
Malt extract agar
Headspace volatiles collected with colomn/TD-GC-MS
Yes
Fungi
Tuber Aestivum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi
Tuber Melanosporum
n/a
Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi
Tuber Mesentericum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Bacteria
Streptococcus Mutans DSM 20523
Brain-Heart-Infusion agar
Tenaxâ„¢-trap/GC-MS
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Trametes Suaveolens
na
GC/MS
No