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Signatures
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Results for:
Species: Puccinia graminis var. tritici
Signature
Acetaldehyde
Mass-Spectra
Compound Details
Synonymous names
Acetaldehyde polymerized
Aceticaldehyde
Acetylaldehyde
acetaldehyde
acetaldehydes
Aceteldehyde
acetoaldehyde
Ethylaldehyde
Acetaldehyd
Acetaldehyde Natural
Acetaldeyde
Azetaldehyd
ethaldehyde
aldehyde
Aldehyde acetique
ethanone
IKHGUXGNUITLKF-UHFFFAOYSA-N
NATURAL ALDEFRESH
Oxidized polyvinyl alcohol
ACETALD
Acetaldehyde, analytical standard
Acetan
acetic aldehyde
Aldeide acetica
ethanal
QMHAIX@
Acetic ethanol
acetic hydride
ethyl aldehyde
Octowy aldehyd
ACETYL GROUP
an oxidized polyvinyl alcohol
1-oxapropylene
CH2CHO
CH3CHO
AC1Q2CBI
ACETALDEHYDE, ACS
Acetaldehyde 10%
Acetaldehyde (natural)
GO1N1ZPR3B
AC1L18NF
Acetaldehyd [German]
ACMC-20alvc
oxidised poly(vinyl alcohol)
Aldehyde acetique [French]
UNII-GO1N1ZPR3B
Aldeide acetica [Italian]
DSSTox_CID_2
ethan-1-one
GTPL6277
KSC377C9B
NSC7594
Octowy aldehyd [Polish]
UN1089
CTK2H7190
HMDB00990
HSDB 230
WLN: VH1
Acetaldehyde, >=99%, meets FCC analytical specification
BIDD:ER0621
CHEMBL170365
RL04862
Aldehyde C(2)
bmse000647
C00084
CCRIS 1396
LTBB001460
RCRA waste number U001
Acetaldehyde, >=99%, FCC
DTXSID5039224
LS-1654
NSC 7594
NSC-7594
OR034199
OR201197
OR211731
OR257146
OR337227
STL264249
UN 1089
A838317
Acetaldehyde, >=99%, FG
CHEBI:15343
CHEBI:16571
NCI-C56326
Acetaldehyde solution, 5 M in THF
AN-23835
DSSTox_GSID_39224
SC-16387
TRA0071966
Acetaldehyde, >=99%, FCC, stabilized
DSSTox_RID_79423
MFCD00006991
AI3-31167
RTR-024198
TR-024198
Acetaldehyde, natural, >=99%, FG
Acetaldehyde, ReagentPlus(R), 99%
AKOS000120180
Epitope ID:145667
I14-6219
RCRA waste no. U001
FEMA No. 2003
FT-0621719
FT-0621749
FT-0668352
75-07-0
Acetaldehyde solution, 40 wt. % in isopropanol
Acetaldehyde, ACS reagent, >=99.5%
I14-57914
Acetaldehyde, 98% 100ml
Tox21_202479
Acetaldehyde solution, 50 wt. % in ethanol
Acetaldehyde, SAJ first grade, >=90.0%
F2190-0651
I14-113209
CAS-75-07-0
Acetaldehyde [UN1089] [Flammable liquid]
MCULE-6800925955
NCGC00091753-01
NCGC00260028-01
EINECS 200-836-8
Acetaldehyde solution, 50 wt. % (triacetin)
Acetaldehyde solution, 40 wt. % in H2O
Acetaldehyde solution, natural, 50 wt. % in ethanol
Acetaldehyde [UN1089] [Flammable liquid]
4998-EP0930075A1
4998-EP1441224A2
4998-EP2269979A1
4998-EP2269988A2
4998-EP2269989A1
4998-EP2269992A1
4998-EP2270004A1
4998-EP2270005A1
4998-EP2270010A1
4998-EP2270011A1
4998-EP2270014A1
4998-EP2270113A1
4998-EP2270114A1
4998-EP2272491A1
4998-EP2272517A1
4998-EP2272813A2
4998-EP2272825A2
4998-EP2272826A1
4998-EP2272831A1
4998-EP2272832A1
4998-EP2272834A1
4998-EP2272839A1
4998-EP2272840A1
4998-EP2272843A1
4998-EP2272848A1
4998-EP2272935A1
4998-EP2272972A1
4998-EP2272973A1
4998-EP2275102A1
4998-EP2275105A1
4998-EP2275395A2
4998-EP2275404A1
4998-EP2275409A1
4998-EP2275411A2
4998-EP2275412A1
4998-EP2277848A1
4998-EP2277865A1
4998-EP2277872A1
4998-EP2277878A1
4998-EP2277880A1
4998-EP2280000A1
4998-EP2280002A1
4998-EP2280006A1
4998-EP2280007A1
4998-EP2280008A2
4998-EP2280012A2
4998-EP2281812A1
4998-EP2281824A1
4998-EP2284146A2
4998-EP2284147A2
4998-EP2284148A1
4998-EP2284157A1
4998-EP2284160A1
4998-EP2286812A1
4998-EP2286915A2
4998-EP2287147A2
4998-EP2287153A1
4998-EP2287158A1
4998-EP2287159A1
4998-EP2287165A2
4998-EP2287166A2
4998-EP2289868A1
4998-EP2289871A1
4998-EP2289882A1
4998-EP2289890A1
4998-EP2289893A1
4998-EP2289894A2
4998-EP2292227A2
4998-EP2292576A2
4998-EP2292586A2
4998-EP2292589A1
4998-EP2292593A2
4998-EP2292610A1
4998-EP2292620A2
4998-EP2295401A2
4998-EP2295407A1
4998-EP2295411A1
4998-EP2295414A1
4998-EP2295418A1
4998-EP2295426A1
4998-EP2295427A1
4998-EP2295433A2
4998-EP2295434A2
4998-EP2295435A1
4998-EP2295437A1
4998-EP2295439A1
4998-EP2298312A1
4998-EP2298734A2
4998-EP2298736A1
4998-EP2298744A2
4998-EP2298749A1
4998-EP2298757A2
4998-EP2298758A1
4998-EP2298759A1
4998-EP2298767A1
4998-EP2298770A1
4998-EP2298775A1
4998-EP2298778A1
4998-EP2298780A1
4998-EP2298783A1
4998-EP2299509A1
4998-EP2301544A1
4998-EP2301911A1
4998-EP2301912A2
4998-EP2301916A2
4998-EP2301927A1
4998-EP2301929A1
4998-EP2301930A1
4998-EP2301931A1
4998-EP2301933A1
4998-EP2301935A1
4998-EP2301940A1
4998-EP2302382A2
4998-EP2302383A2
4998-EP2305250A1
4998-EP2305627A1
4998-EP2305629A1
4998-EP2305633A1
4998-EP2305648A1
4998-EP2305652A2
4998-EP2305660A1
4998-EP2305664A1
4998-EP2305668A1
4998-EP2305672A1
4998-EP2305674A1
4998-EP2305677A1
4998-EP2305679A1
4998-EP2305682A1
4998-EP2305684A1
4998-EP2305685A1
4998-EP2305686A1
4998-EP2305687A1
4998-EP2305808A1
4998-EP2305825A1
4998-EP2308562A2
4998-EP2308833A2
4998-EP2308838A1
4998-EP2308840A1
4998-EP2308841A2
4998-EP2308844A2
4998-EP2308845A2
4998-EP2308846A2
4998-EP2308848A1
4998-EP2308850A1
4998-EP2308851A1
4998-EP2308852A1
4998-EP2308861A1
4998-EP2308867A2
4998-EP2308870A2
4998-EP2308872A1
4998-EP2308874A1
4998-EP2308879A1
4998-EP2308882A1
4998-EP2308883A1
4998-EP2308960A1
4998-EP2311796A1
4998-EP2311797A1
4998-EP2311798A1
4998-EP2311799A1
4998-EP2311801A1
4998-EP2311802A1
4998-EP2311803A1
4998-EP2311806A2
4998-EP2311808A1
4998-EP2311818A1
4998-EP2311820A1
4998-EP2311822A1
4998-EP2311827A1
4998-EP2311829A1
4998-EP2311830A1
4998-EP2311837A1
4998-EP2311841A1
4998-EP2311842A2
4998-EP2314295A1
4998-EP2314574A1
4998-EP2314576A1
4998-EP2314579A1
4998-EP2314587A1
4998-EP2316470A2
4998-EP2316824A1
4998-EP2316825A1
4998-EP2316826A1
4998-EP2316829A1
4998-EP2316831A1
4998-EP2316832A1
4998-EP2316833A1
4998-EP2316836A1
4998-EP2316974A1
4998-EP2371811A2
4998-EP2371814A1
4998-EP2372017A1
4998-EP2374454A1
4998-EP2374780A1
4998-EP2374781A1
4998-EP2374783A1
4998-EP2374788A1
4998-EP2377841A1
4998-EP2377844A2
4998-EP2380871A1
MolPort-001-783-184
Acetaldehyde solution, natural, 50 wt. % in ethanol, analytical standard
21553-EP2287165A2
21553-EP2314295A1
21553-EP2314574A1
26915-EP2280009A1
26915-EP2305662A1
26915-EP2308857A1
26915-EP2314583A1
37566-EP2277867A2
37566-EP2280003A2
37566-EP2281820A2
37566-EP2284157A1
37566-EP2286811A1
37566-EP2287159A1
37566-EP2292227A2
37566-EP2298746A1
37566-EP2298750A1
37566-EP2298754A1
37566-EP2298758A1
37566-EP2298759A1
37566-EP2298763A1
37566-EP2298778A1
37566-EP2305664A1
37566-EP2305682A1
37566-EP2308861A1
37566-EP2308879A1
37566-EP2311802A1
37566-EP2311803A1
37566-EP2311840A1
37566-EP2374783A1
37566-EP2377841A1
37566-EP2377842A1
37566-EP2380874A2
Acetaldehyde solution, natural, 50 wt. % ethanol, FG
108796-EP2277864A1
108796-EP2280002A1
108796-EP2298305A1
108796-EP2298769A1
170111-EP2275413A1
170111-EP2287156A1
Acetaldehyde, ReagentPlus(R), >=99.0% (GC)
InChI=1/C2H4O/c1-2-3/h2H,1H
BRD-K77914232-001-01-3
Acetaldehyde, puriss. p.a., anhydrous, >=99.5% (GC)
Microorganism:
Yes
IUPAC name
acetaldehyde
SMILES
CC=O
Inchi
InChI=1S/C2H4O/c1-2-3/h2H,1H3
Formula
CH
3
CHO
PubChem ID
177
Molweight
44.053
LogP
-0.38
Atoms
7
Bonds
6
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
Volatilization
The Henry's Law constant for acetaldehyde is 6.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetaldehyde 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 11 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 5.3 days(SRC). Acetaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 902 mm Hg(3).
Literature:
(1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci. Publ p. 125 (1984)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetaldehyde can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetaldehyde is expected to have very high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Feb 21, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
902 mm Hg at 25 deg C;758 mm Hg at 20 deg C
Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 125
MS-Links
MS-MS Spectrum 22671
MS-MS Spectrum 1380 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 21121
MS-MS Spectrum 21120
MS-MS Spectrum 21119
MS-MS Spectrum 1379 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 22672
MS-MS Spectrum 22670
MS-MS Spectrum 1378 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-Links
GC-MS Spectrum 3167
1D-NMR-Links
1D NMR Spectrum 3310 - 50.18 MHz 13C NMR
1D NMR Spectrum 4729
1D NMR Spectrum 2611 - JEOL 300 MHz 1H NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Staphylococcus Aureus
National collection of type cultures (NCTC) UK
Tait et al., 2014
Bacteria
Coagulase Negative Staphylococci
milk of cows
Hettinga et al 2010
Bacteria
Escherichia Coli
n/a
Bunge et al., 2008
Bacteria
Salmonella Enterica
n/a
Bunge et al., 2008
Bacteria
Shigella Flexneri
n/a
Bunge et al., 2008
Bacteria
Staphylococcus Aureus
n/a
Jia et al., 2010
Bacteria
Streptococcus Dysgalactiae
milk of cows
Hettinga et al 2010
Bacteria
Streptococcus Uberis
milk of cows
Hettinga et al 2010
Fungi
Amylostereum
Madden 1968
Fungi
Candida Shehatae
cacti, fruits, insects, natural habitats
Nout and Bartelt 1998
Fungi
Candida Tropicalis
n/a
Bunge et al., 2008
Fungi
Muscodor Crispans
n/a
Mitchell et al., 2010
Fungi
Penicillium Camemberti
Larsen 1999
Fungi
Penicillium Caseifulvum
Larsen 1999
Fungi
Pleurotus Ostreatus DS284
na
widespread in many temperate and subtropical forests throughout the world, saprobe
Cantore et al., 2015
Fungi
Puccinia Graminis Var. Tritici
Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.
Stotzky and Schenk, 1976
Fungi
Saccharomyces Cerevisiae
Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.
Stotzky and Schenk, 1976
Fungi
Trichoderma Sp.
Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.
Stotzky and Schenk, 1976
Fungi
Tuber Simonea
None
None
March et al., 2006
Fungi
Tuber Aestivum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Borchii
na
na
Splivallo and Ebeler 2015
Fungi
Tuber Brumale
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Melanosporum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Mesentericum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Miesentericum
None
None
March et al., 2006
Fungi
Tuber Oligospermum
n/a
Prof. Mattia Bentivenga (Universitàdi Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region
Mauriello et al., 2004
Fungi
Tuber Rufum
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Fungi
Tuber Simonea
n/a
Ayme Truffe of Grignan, 26230 France
March et al., 2006
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Staphylococcus Aureus
Müller Hinton broth
GC-MS(HPwax)
no
Bacteria
Coagulase Negative Staphylococci
GCMS DSQ
no
Bacteria
Escherichia Coli
n/a
n/a
Bacteria
Salmonella Enterica
n/a
n/a
Bacteria
Shigella Flexneri
n/a
n/a
Bacteria
Staphylococcus Aureus
Mueller Hinton broth
HS-SPME/GC-MS
Bacteria
Streptococcus Dysgalactiae
GCMS DSQ
no
Bacteria
Streptococcus Uberis
GCMS DSQ
no
Fungi
Amylostereum
no
Fungi
Candida Shehatae
yeast malt agar
SPME, GC-MS
yes
Fungi
Candida Tropicalis
n/a
n/a
Fungi
Muscodor Crispans
potato dextrose agar
SPME-GC-MS
Fungi
Penicillium Camemberti
no
Fungi
Penicillium Caseifulvum
no
Fungi
Pleurotus Ostreatus DS284
MEA
SPME-GC
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a
Fungi
Saccharomyces Cerevisiae
n/a
n/a
Fungi
Trichoderma Sp.
n/a
n/a
Fungi
Tuber Simonea
None
Pressure balanced head-space sampling and GC/TOF-MS
No
Fungi
Tuber Aestivum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Borchii
na
SPME-GC/MS/O); GC-R
Yes
Fungi
Tuber Brumale
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Melanosporum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Mesentericum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Miesentericum
None
Pressure balanced head-space sampling and GC/TOF-MS
No
Fungi
Tuber Oligospermum
n/a
microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi
Tuber Rufum
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Fungi
Tuber Simonea
n/a
Pressure balanced head-space sampling and GC/TOF-MS
Furan-2-carbaldehyde
Mass-Spectra
Compound Details
Synonymous names
Furancarboxaldehyde
Furfurylaldehyde
Furfuraldehyde
furfuraldehydl
Furaldehydes
Furancarbonal
alpha-Furfuraldehyde
Furaldehyde
Pyroligneous vinegar
FURFURAL
Furfurale
Furfurol
Furfurole
HYBBIBNJHNGZAN-UHFFFAOYSA-N
Pyroligneous acids
Pyromucic aldehyde
Quakeral
2-Furancarboxaldehyde
2-Furylcarboxaldehyde
Fufural
Furale
Furole
Pyroligneous acid extract
2-furancarbaldehyde
2-Furankarbaldehyd
Fural
Furol
Furyl-methanal
2-Furfuraldehyde
alpha-Furole
Furfural, analytical reference material
Qo furfural
WOOD VINEGAR
2-Formylofuran
2-Furanaldehyde
2-Furancarbonal
2-Furylaldehyde
2-Furylmethanal
Artificial ant oil
2-Formylfuran
2-Furaldehyde
2-furaldehydl
2-furan-carboxaldehyde
AC1Q6PVV
Bran oil
Fuf ural
Furan-2-carboxaldehyde
furan-2-carboxaldehydl
Wood Tar
2-Furfural
furan-2 carbaldehyde
furan-2-carbaldehyde
2-furanal
2-FURANCARBOXALDEHYDE, ACS
Artificial oil of ants
2-Furil-metanale
2-Furyl-methanal
AC1L1OL7
Ant Oil, artificial
furan-2-aldehyde
Furfurale [Italian]
2-Formyl furan
DJ1HGI319P
EBD294
Furfural (natural)
KSC214C0J
UNII-N4G9GAT76C component HYBBIBNJHNGZAN-UHFFFAOYSA-N
.alpha.-Furole
LS-28
NSC8841
UN1199
UNII-DJ1HGI319P
2-Furankarbaldehyd [Czech]
CTK1B4104
F0073
Furfural, 99%
HSDB 542
QSPL 006
QSPL 102
U1199
2-Formylofuran [Polish]
AM81812
BIDD:ER0698
CHEMBL189362
RL06103
STR00358
C14279
CCRIS 1044
DSSTox_CID_647
Rcra waste number U125
WLN: T5OJ BVH
DTXSID1020647
HE000135
NSC 8841
NSC-8841
SBB004386
STL283124
2-Furil-metanale [Italian]
A845786
ACMC-20978u
CHEBI:34768
Nci-C56177
ZINC3861345
ANW-13660
BP-31002
DSSTox_GSID_20647
KB-24259
SC-18048
TRA0077688
Caswell No. 466
Caswell No. 904
DSSTox_RID_75709
MFCD00003229
ZINC03861345
AI3-04466
DB-003668
Furfural, ACS reagent, 99%
LS-162370
RTC-069695
ST50213385
AKOS000118907
EPA Pesticide Chemical Code 043301
EPA Pesticide Chemical Code 067206
I14-0911
RCRA waste no. U125
BRN 0105755
FEMA No. 2489
FEMA No. 2967
FEMA No. 2968
FT-0627134
98-01-1
I14-22069
Tox21_111114
Tox21_202191
Tox21_300170
F1294-0048
Furfural, >=98%, FCC, FG
Furfural, for synthesis, 98.0%
CAS-98-01-1
Furaldehydes [UN1199] [Poison]
Furfural, SAJ first grade, >=99.0%
MCULE-5757882837
NCGC00091328-01
NCGC00091328-02
NCGC00091328-03
NCGC00091328-04
NCGC00253954-01
NCGC00259740-01
EINECS 202-627-7
EINECS 232-450-0
39276-09-0
Furfural, natural, >=98%, FCC, FG
2-Furaldehyde, 98% 250g
Furaldehydes [UN1199] [Poison]
MolPort-000-871-210
72277-EP2277848A1
72277-EP2308867A2
72277-EP2308870A2
5-17-09-00292 (Beilstein Handbook Reference)
InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4
Microorganism:
Yes
IUPAC name
furan-2-carbaldehyde
SMILES
C1=COC(=C1)C=O
Inchi
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
Formula
C
5
H
4
O
2
PubChem ID
7362
Molweight
96.085
LogP
0.75
Atoms
11
Bonds
11
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Furan
Aldehydes
Aldehyde
furans
ethers
heterocyclic compounds
mVOC Specific Details
Volatilization
The Henry's Law constant for furfural is estimated as 3.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 2.21 mm Hg(1), and water solubility, 7.41X10+4 mg/L(2). This Henry's Law constant indicates that furfural 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 9.6 days(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 73 days(SRC). Furfural's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of furfural from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature:
(1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 140 (2003) (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
The Koc of furfural is estimated as 40(SRC), using a log Kow of 0.41(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that furfural is expected to have very high mobility in soil.
Literature:
(1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 11 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
2.21 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
MS-MS Spectrum 63973
MS-MS Spectrum 121019
MS-MS Spectrum 121017
MS-MS Spectrum 63972
MS-MS Spectrum 121018
MS-MS Spectrum 63974
1D-NMR-Links
1D NMR Spectrum 4008
1D NMR Spectrum 4295
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Bacteria
Bacillus Cereus B-569
n/a
Blom et al., 2011
Bacteria
Burkholderia Andropogonis LMG 2129
n/a
Blom et al., 2011
Bacteria
Burkholderia Caledonica LMG 19076
n/a
Blom et al., 2011
Bacteria
Burkholderia Caryophylli LMG 2155
n/a
Blom et al., 2011
Bacteria
Burkholderia Pyrrocinia LMG 21822
n/a
Blom et al., 2011
Bacteria
Burkholderia Sacchari LMG 19450
n/a
Blom et al., 2011
Bacteria
Burkholderia Sordidicola LMG 22029
n/a
Blom et al., 2011
Bacteria
Burkholderia Terricola LMG 20594
n/a
Blom et al., 2011
Bacteria
Burkholderia Thailandensis LMG 20219
n/a
Blom et al., 2011
Bacteria
Cellulomonas Uda
n/a
Blom et al., 2011
Bacteria
Chromobacterium Violaceum CV0
n/a
Blom et al., 2011
Bacteria
Cupriavidus Necator LMG 1199
n/a
Blom et al., 2011
Bacteria
Escherichia Coli OP50
n/a
Blom et al., 2011
Bacteria
Pandoraea Norimbergensis LMG 18379
n/a
Blom et al., 2011
Bacteria
Pseudomonas Aeruginosa PUPa3
n/a
Blom et al., 2011
Bacteria
Pseudomonas Chlororaphis
n/a
Blom et al., 2011
Bacteria
Pseudomonas Putida ISOf
n/a
Blom et al., 2011
Bacteria
Serratia Entomophilia A1MO2
n/a
Blom et al., 2011
Bacteria
Serratia Marcescens MG1
n/a
Blom et al., 2011
Bacteria
Serratia Plymuthica HRO-C48
n/a
Blom et al., 2011
Bacteria
Serratia Proteamaculans B5a
n/a
Blom et al., 2011
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
n/a
Blom et al., 2011
Fungi
Fusarium Culmorum PV
na
sandy dune soil, Netherlands
Schmidt et al., 2016
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
Bacteria
Collimonas Fungivorans Ter331
n/a
Garbeva et al., 2013
Bacteria
Collimonas Pratensis Ter91
n/a
Garbeva et al., 2013
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
Dickschat et al., 2005_3
Fungi
Kikuchi et al. 1983
Fungi
Ceratocystis Sp.
Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Fungi
Fomitopsis Pinicola
na
Germany
Rösecke et al., 2000
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
Fungi
Puccinia Graminis Var. Tritici
Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Fungi
Thielaviopsis Basicola
Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Bacteria
Bacillus Cereus B-569
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Andropogonis LMG 2129
MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caledonica LMG 19076
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Caryophylli LMG 2155
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Pyrrocinia LMG 21822
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sacchari LMG 19450
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Sordidicola LMG 22029
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Terricola LMG 20594
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Burkholderia Thailandensis LMG 20219
Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cellulomonas Uda
LB and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Chromobacterium Violaceum CV0
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Cupriavidus Necator LMG 1199
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Escherichia Coli OP50
MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pandoraea Norimbergensis LMG 18379
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Aeruginosa PUPa3
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Chlororaphis
MS and Angle
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Pseudomonas Putida ISOf
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Entomophilia A1MO2
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Marcescens MG1
LB
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Plymuthica HRO-C48
MR-VP
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Serratia Proteamaculans B5a
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria
Stenotrophomonas Rhizophilla Ep10-p69
MS
Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Fungi
Fusarium Culmorum PV
water agar supplied with artificial root exudates
GC/MS-Q-TOF
No
Fungi
Tuber Aestivum
n/a
n/a
Bacteria
Collimonas Fungivorans Ter331
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Collimonas Pratensis Ter91
sand supplemented with artificial root exudates
Headspace trapping/GC-MS
Bacteria
Cytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267
n/a
n/a
Fungi
no
Fungi
Ceratocystis Sp.
n/a
n/a
Fungi
Fomitopsis Pinicola
na
GC/MS
No
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a
Fungi
Thielaviopsis Basicola
n/a
n/a
2-methylbut-2-ene
Mass-Spectra
Compound Details
Synonymous names
dimethylpropylene
Trimethylethylene
BKOOMYPCSUNDGP-UHFFFAOYSA-N
AMYLENE
trimethyl ethene
beta-Isoamylene
Methyl butene
b-isoamylene
n-Amylene
Isopentene (Related)
Ethylene, trimethyl-
1,2-Trimethylethylene
AC1L1VG1
PubChem2026
.beta.-Isoamylene
HR68LQ4T3X
2-Methylbutene-2
KSC270K3P
Methyl butene (Related)
Amylene (VAN)
UN2460
UNII-HR68LQ4T3X
7307AF
M0708
CTK1H0537
P0067
NSC74118
ACMC-209kt4
UNII-F238I92ISV component BKOOMYPCSUNDGP-UHFFFAOYSA-N
HSDB 2072
(CH3)2C=CHCH3
LTBB002026
2-Methyl-2-butene
1,1,2-Trimethylethylene
2-Methylbut-2-ene
3-Methyl-2-butene
2-methyl-2 butene
2-methyl 2-butene
OR034212
DTXSID8027165
2-Methyl-2-buten
2-MB-2
OR113461
UN 2460
WLN: 2UY1&1
CHEBI:77916
A828541
ZINC1699503
KB-25223
NSC-74118
NSC 74118
SC-04949
TRA0062433
CJ-28594
ANW-31238
AN-23496
2-Methyl-2-butene, analytical standard
CJ-06639
2-methyl-but-2-ene
MFCD00009276
TR-018293
2-methy-but-2-ene
RTR-018293
AI3-37711
AKOS009157092
FT-0612916
I14-19048
2-Butene, 2-methyl-
513-35-9
UN 2371 (Related)
MCULE-4230157245
EINECS 208-156-3
2-Methyl-2-butene, >=99%, purified by redistillation
2-Methyl-2-butene, technical grade, 90%
MolPort-001-783-187
19239-EP2295401A2
19239-EP2314576A1
19239-EP2277858A1
19239-EP2287153A1
19239-EP2289868A1
19239-EP2308861A1
19239-EP2301922A1
19239-EP2305684A1
203980-EP2277867A2
203980-EP2280003A2
2-Methyl-2-butene solution, 2.0 M in THF
2-Methyl-2-butene, >=95.0% (GC)
2-Methyl-2-butene [UN2460] [Flammable liquid]
2-Methyl-2-butene, tech. 90%, remainder mainly 2-methyl-1-butene
InChI=1/C5H10/c1-4-5(2)3/h4H,1-3H
2-Methyl-2-butene, technical, 90%, remainder mainly 2-methyl-1-butene 100g
Microorganism:
Yes
IUPAC name
2-methylbut-2-ene
SMILES
CC=C(C)C
Inchi
InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3
Formula
C
5
H
1
0
PubChem ID
10553
Molweight
70.135
LogP
2.12
Atoms
15
Bonds
14
H-bond Acceptor
0
H-bond Donor
0
Chemical Classification
Alkenes
mVOC Specific Details
Boiling Point
Degree
Reference
37.5-38.5 deg C
Lewis, R.J., Sr (Ed.). Hawley's Condensed Chemical Dictionary. 12th ed. New York, NY: Van Nostrand Rheinhold Co., 1993, p. 102
Volatilization
The Henry's Law constant for amylene is 0.110 atm-cu m/mole(1). This Henry's Law constant indicates that amylene is expected to volatilize rapidly 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 2.5 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 80 hrs(SRC). Amylene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of amylene from dry soil surfaces may exist(SRC) based upon a vapor pressure of 468 mm Hg(3).
Literature:
(1) Hine J et al; J Org Chem 40: 292-8 (1975) (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 NY,NY: Hemisphere Pub Corp 5 Vol (1989)
Solubility
Practically insol in water; miscible with alcohol, ether
Literature:
Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 102
Literature:
#Insoluble in water; Soluble in ethanol, ethyl ether, benzene
Literature:
Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 79th ed. Boca Raton, FL: CRC Press Inc., 1998-1999., p. 3-105
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for amylene can be estimated to be about 68(SRC). According to a classification scheme(2), this estimated Koc value suggests that amylene is expected to have high mobility in soil.
Literature:
(1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
Pressure
Reference
468 mm Hg @ 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.
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Puccinia Graminis Var. Tritici
n/a
Stotzky and Schenk, 1976
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a
Nonanal
Mass-Spectra
Compound Details
Synonymous names
Pelargonaldehyde
Nonylaldehyde
Nonanaldehyde
Nonaldehyde
Pelargonic aldehyde
GYHFUZHODSMOHU-UHFFFAOYSA-N
Nonanoic aldehyde
n-Nonylaldehyde
Nonylic aldehyde
Nonoic aldehyde
NONANAL
n-Nonaldehyde
Nonyl aldehyde
n-Nonanal
Nonanal, analytical standard
AC1Q2VXK
1-Nonaldehyde
n-NONYL ALDEHYDE
Aldehyde C9
1-Nonanal
1-Nonyl aldehyde
AC1L1LC8
2L2WBY9K6T
NONYL ALDEHYDE,N-
ACMC-1BPU8
C-9 aldehyde
Aldehyde C-9
2984AD
NSC5518
UNII-2L2WBY9K6T
SCHEMBL22860
WLN: VH8
Nonanal, 95%
QSPL 015
CTK0H8261
CCRIS 664
N0296
C9-11-Aldehydes
Nonyl aldehyde, n-
LS-694
C9-11 Aldehydes
n-Nonan-1-al
HSDB 7229
NSC 5518
NSC-5518
SBB059872
SCHEMBL8876408
LP109307
CHEMBL2228376
DTXSID9021639
ZINC1686990
NCI-C61018
C-4492
CHEBI:84268
DSSTox_CID_1639
TRA0004138
KB-58723
AN-43522
ANW-18196
DSSTox_GSID_21639
MFCD00007030
DSSTox_RID_76253
Nonanal, >=95%, FCC
LMFA06000040
ST51046137
TR-003756
DB-041769
AI3-04859
RTR-003756
J-005053
AKOS009158987
FEMA No. 2782
FT-0631724
BRN 1236701
I14-13650
Tox21_303603
Nonanal, natural, 97%, FG
124-19-6
NCGC00257442-01
EINECS 278-296-8
CAS-124-19-6
EINECS 204-688-5
918959-88-3
MolPort-001-783-881
4-01-00-03352 (Beilstein Handbook Reference)
Microorganism:
Yes
IUPAC name
nonanal
SMILES
CCCCCCCCC=O
Inchi
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Formula
C
9
H
1
8
O
PubChem ID
31289
Molweight
142.242
LogP
2.99
Atoms
28
Bonds
27
H-bond Acceptor
1
H-bond Donor
0
Chemical Classification
Aldehydes
mVOC Specific Details
Volatilization
The Henry's Law constant for nonanal is 7.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that nonanal 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 2 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). Nonanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Nonanal is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.37 mm Hg(3) and the detectable odor.
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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nonanal can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that nonanal is expected to have very high mobility in soil.
Literature:
(1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 22, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
Pressure
Reference
3.7X10-1 mm Hg at 25 deg C /Extrapolated/
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 107884
MS-MS Spectrum 174974
MS-MS Spectrum 107885
MS-MS Spectrum 174972
MS-MS Spectrum 107883
MS-MS Spectrum 174973
1D-NMR-Links
1D NMR Spectrum 3497 - JEOL 400 MHz 1H NMR
1D NMR Spectrum 3639 - Varian 25.16 MHz 13C NMR
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Ganoderma Lucidum
na
saprophytic on deciduous trees
Ziegenbein et al., 2006
Fungi
Puccinia Graminis Var. Tritici
Probably an active stimulator of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Fungi
Spongiporus Leucomallellus
na
saprophytic mostly on wet, old pines
Ziegenbein et al., 2006
Bacteria
Bacillus Pumilus ES4
promotion of performance of Chlorella sorokiniana Shih
Amavizca et al. 2017
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Parietina PCC 6303
n/a
Hoeckelmann et al., 2004
Bacteria
Calothrix Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Carnobacterium Divergens 9P
n/a
Ercolini et al., 2009
Bacteria
Chondromyces Crocatus
Active against the phytopathogenic fungus Sclerotinia sclerotiorum
Schulz and Dickschat, 2007
Bacteria
Chondromyces Crocatus Cm C2
n/a
Schulz et al., 2004
Bacteria
Chondromyces Crocatus Cm C5
n/a
Schulz et al., 2004
Bacteria
Collimonas Pratensis TER91
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Lactobacillus Paracasei CIRM849
na
Majorero cheese
PogaÄić et al., 2016
Bacteria
Paenibacillus Sp. P4
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Pedobacter Sp. V48
na
rhizosphere of Marram grass in sandy dune soils, Netherlands
Garbeva et al., 2014
Bacteria
Phormidium Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Notatum
n/a
Hoeckelmann et al., 2004
Bacteria
Plectonema Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Pseudomonas Aurantiaca
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Chlororaphis
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Corrugate
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fluorescens
n/a
Fernando et al., 2005
Bacteria
Pseudomonas Fragi 25P
n/a
Ercolini et al., 2009
Bacteria
Rivularia Sp.
n/a
Hoeckelmann et al., 2004
Bacteria
Serratia Plymuthica PRI-2C
na
maize rhizosphere, Netherlands
Garbeva et al., 2014
Bacteria
Tolypothrix Distorta
n/a
Hoeckelmann et al., 2004
Fungi
Ascocoryne Sarcoides NRRL 50072
n/a
Mallette et al. 2012
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 357
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
Penicillium Paneum (Conidia)
n/a
Chitarra et al., 2004
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
na
Usami et al., 2014
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
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Ganoderma Lucidum
na
GC/MS
No
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a
Fungi
Spongiporus Leucomallellus
na
GC/MS
No
Bacteria
Bacillus Pumilus ES4
TSA
SPME-GC
no
Bacteria
Biofilms A (Rivularia Sp./Calothrix Parietina Community)
n/a
n/a
Bacteria
Calothrix Parietina PCC 6303
n/a
n/a
Bacteria
Calothrix Sp.
n/a
n/a
Bacteria
Carnobacterium Divergens 9P
n/a
n/a
Bacteria
Chondromyces Crocatus
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C2
n/a
n/a
Bacteria
Chondromyces Crocatus Cm C5
n/a
n/a
Bacteria
Collimonas Pratensis TER91
sand containing artificial root exudates
GC/MS
No
Bacteria
Lactobacillus Paracasei CIRM849
curd-based broth medium
GC/MS
Yes
Bacteria
Paenibacillus Sp. P4
sand containing artificial root exudates
GC/MS
No
Bacteria
Pedobacter Sp. V48
sand containing artificial root exudates
GC/MS
No
Bacteria
Phormidium Sp.
n/a
n/a
Bacteria
Plectonema Notatum
n/a
n/a
Bacteria
Plectonema Sp.
n/a
n/a
Bacteria
Pseudomonas Aurantiaca
n/a
n/a
Bacteria
Pseudomonas Chlororaphis
n/a
n/a
Bacteria
Pseudomonas Corrugate
n/a
n/a
Bacteria
Pseudomonas Fluorescens
n/a
n/a
Bacteria
Pseudomonas Fragi 25P
n/a
n/a
Bacteria
Rivularia Sp.
n/a
n/a
Bacteria
Serratia Plymuthica PRI-2C
sand containing artificial root exudates
GC/MS
No
Bacteria
Tolypothrix Distorta
n/a
n/a
Fungi
Ascocoryne Sarcoides NRRL 50072
Minimal medium
PTR-MS and SPME GC-MS
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 357
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
Penicillium Paneum (Conidia)
Malt extract medium
Headspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
Fungi
Pleurotus Eryngii Var. Tuoliensis
na
GC/MS, GC-O, AEDA
No
Fungi
Trichodema Viride
Low medium
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
Methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Compound Details
Synonymous names
FERULICACIDMETHYLESTER
trans-methylferulate
AUJXJFHANFIVKH-GQCTYLIASA-N
Ferulic acid methylester
Methyl ferulate
Ferulic acid methyl ester
AC1NSAI3
trans-Ferulic acid methyl ester
Y98BUA66RX
methyl 4-hydroxy-3-methoxycinnamate
AC1Q41K7
UNII-Y98BUA66RX
CHEMBL32969
NSC74548
bmse010229
bmse000609
GS-3694
SBB059306
STK665368
CHEBI:67379
ZINC1621053
LS-54118
NSC 74548
NSC-74548
AK-88786
CJ-05793
ST2413323
AJ-28336
ST4134741
AB1009461
MFCD00017208
4-hydroxy-3-methoxy-cinnamic acid methyl ester
ZINC01621053
ALBB-026142
AI3-23713
TC-133591
KB-114344
KB-203012
AKOS025310509
J-014979
I01-8171
AKOS003404666
(E)4-hydroxy-3-methoxycinnamic acid methyl ester
FT-0698057
BRN 2731141
methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
methyl (E)-4-hydroxy-3-methoxycinnamate
EN300-28623
(E)-4-hydroxy-3-methoxycinnamic acid methyl ester
2309-07-1
MCULE-7084750759
22329-76-6
methyl(E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
CINNAMIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER
MolPort-001-786-899
methyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester
Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Methyl (E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
4-10-00-01779 (Beilstein Handbook Reference)
methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester
methyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate #
Ferulic acid methyl ester; 4-Hydroxy-3-methoxycinnamic acid methyl ester; Methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester (9CI)
2-Propenoic acid,3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2E)-
2-propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2E)-
Microorganism:
No
IUPAC name
methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC)O
Inchi
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
Formula
C
1
1
H
1
2
O
4
PubChem ID
5357283
Molweight
208.213
LogP
2.05
Atoms
27
Bonds
27
H-bond Acceptor
3
H-bond Donor
1
Chemical Classification
Benzenoids
Alcohols
Esters
Ethers
Alkenes
phenylpropanoids
mVOC Specific Details
Microorganisms emitting the compound
Kingdom
Species
Biological Function
Origin/Habitat
Reference
Fungi
Puccinia Graminis Var. Tritici
Probably an active inhibitor of germinatinon of uredospores of Puccinia graminis.
Stotzky and Schenk, 1976
Method
Kingdom
Species
Growth Medium
Applied Method
Verification
Fungi
Puccinia Graminis Var. Tritici
n/a
n/a