Results for:
Species: Pleurotus ostreatus

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 nameacetaldehyde
SMILESCC=O
InchiInChI=1S/C2H4O/c1-2-3/h2H,1H3
FormulaCH3CHO
PubChem ID177
Molweight44.053
LogP-0.38
Atoms7
Bonds6
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

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
PressureReference
902 mm Hg at 25 deg C;758 mm Hg at 20 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984., p. 125
MS-Links
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStaphylococcus AureusNational collection of type cultures (NCTC) UKTait et al., 2014
BacteriaCoagulase Negative Staphylococcimilk of cowsHettinga et al 2010
BacteriaEscherichia Colin/aBunge et al., 2008
BacteriaSalmonella Enterican/aBunge et al., 2008
BacteriaShigella Flexnerin/aBunge et al., 2008
BacteriaStaphylococcus Aureusn/aJia et al., 2010
BacteriaStreptococcus Dysgalactiaemilk of cowsHettinga et al 2010
BacteriaStreptococcus Uberismilk of cowsHettinga et al 2010
FungiAmylostereumMadden 1968
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
FungiCandida Tropicalisn/aBunge et al., 2008
FungiMuscodor Crispansn/aMitchell et al., 2010
Fungi Penicillium CamembertiLarsen 1999
Fungi Penicillium CaseifulvumLarsen 1999
FungiPleurotus Ostreatus DS284nawidespread in many temperate and subtropical forests throughout the world, saprobeCantore et al., 2015
FungiPuccinia Graminis Var. TriticiInhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiSaccharomyces CerevisiaeInhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTrichoderma Sp.Inhibited growth of fungi(Aspergillus niger). Has no effect on bacteria.Stotzky and Schenk, 1976
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber BorchiinanaSplivallo and Ebeler 2015
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Oligospermumn/aProf. Mattia Bentivenga (Università di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStaphylococcus AureusMüller Hinton brothGC-MS(HPwax)no
BacteriaCoagulase Negative StaphylococciGCMS DSQno
BacteriaEscherichia Colin/an/a
BacteriaSalmonella Enterican/an/a
BacteriaShigella Flexnerin/an/a
BacteriaStaphylococcus AureusMueller Hinton brothHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeGCMS DSQno
BacteriaStreptococcus UberisGCMS DSQno
FungiAmylostereumno
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
FungiCandida Tropicalisn/an/a
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
Fungi Penicillium Camembertino
Fungi Penicillium Caseifulvumno
FungiPleurotus Ostreatus DS284MEASPME-GC
FungiPuccinia Graminis Var. Triticin/an/a
FungiSaccharomyces Cerevisiaen/an/a
FungiTrichoderma Sp.n/an/a
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Oligospermumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS


Benzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Phenylmethanal benzenecarboxaldehyde
Benzenecarboxaldehyde
Phenylformaldehyde
PENTADEOTERO BENZALDEHYDE
benzanoaldehyde
Benzenecarbonal
Benzenemethylal
Benzylaldehyde
Phenylmethanal
Phenylmethanone
benzaidehyde
benzaldehvde
benzaldehyde
Benzene carboxaldehyde
Benzyaldehyde
Benzadehyde
benzaldehyd
Benzaldehyde Natural
Benzene carbaldehyde
Natural Benzaldehyde
Aromatic aldehyde
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Benzaldehyde FFC
Benzaldehyde, analytical standard
Benzene methylal
Benzoic aldehyde
Benzoyl hydride
Almond artificial essential oil
Bitter almond
Artificial almond oil
Benzoic acid aldehyde
HBX
Artificial bitter almond oil
bitter almond oil synthetic
(phenyl)methanone
Artificial essential oil of almond
Ben zoyl hydride
Artifical essential oil of almond
2vj1
Benzaldehyde (natural)
Ethereal oil of bitter almonds
SCHEMBL573
Synthetic oil of bitter almond
AC1L18SM
AC1Q6PV7
Benzaldehyde [USAN]
Benzaldehyde, pharmaceutical secondary standard; traceable to USP
Bitter almond oil, synthetic
Oil Of bitter almond
Benzaldehyde (NF)
NATURAL RSTD CASSIA OIL DIST FLAVOR
WLN: VHR
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
KSC176K2J
ACMC-1C91Y
CHEMBL15972
LS-27
NSC7917
UN1990
B2379
BDBM60953
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
CTK0H6524
HMDB06115
HSDB 388
nchembio814-comp15
TA269SD04T
BIDD:ER0249
LS41490
RP18863
C00193
C00261
CCRIS 2376
D02314
DSSTox_CID_134
UNII-TA269SD04T
ZINC895145
AK109012
BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS
DTXSID8039241
NA 1989
NSC 7917
NSC-7917
OR035988
OR192667
PL039416
A800226
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
CHEBI:17169
NCI-C56133
AJ-24149
ANW-14310
DSSTox_GSID_39241
SC-19173
BDBM50139371
Caswell No. 076
DSSTox_RID_79432
MFCD00003299
MFCD00801585
ZINC00895145
AI3-09931
Benzaldehyde, purified by redistillation, >=99.5%
Benzaldehyde, ReagentPlus(R), >=99%
DB-023673
KB-250682
LT00939687
ST24030100
TC-103055
AKOS000119172
EPA Pesticide Chemical Code 008601
ghl.PD_Mitscher_leg0.170
I01-1667
I14-7330
FEMA No. 2127
FT-0622622
Benzaldehyde, >=98%, FG, FCC
Benzaldehyde, for synthesis, 95.0%
I14-90980
Benzaldehyde, 98% 250g
Benzaldehyde, SAJ special grade, >=98.0%
Tox21_113069
Tox21_113244
Tox21_200634
100-52-7
Ald3-H_000012
Benzaldehyde, Vetec(TM) reagent grade, 98%
F1294-0144
MCULE-7744113682
NCGC00091819-01
NCGC00091819-02
NCGC00091819-03
NCGC00258188-01
Benzaldehyde, natural, >=98%, FCC, FG
CAS-100-52-7
EINECS 202-860-4
55279-75-9
SR-01000944375
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
5044-EP2269979A1
5044-EP2269990A1
5044-EP2272491A1
5044-EP2272827A1
5044-EP2275404A1
5044-EP2275411A2
5044-EP2275412A1
5044-EP2277858A1
5044-EP2277865A1
5044-EP2277878A1
5044-EP2281818A1
5044-EP2284157A1
5044-EP2286915A2
5044-EP2287152A2
5044-EP2287159A1
5044-EP2289868A1
5044-EP2292593A2
5044-EP2295402A2
5044-EP2295410A1
5044-EP2295441A2
5044-EP2298767A1
5044-EP2298776A1
5044-EP2301534A1
5044-EP2301536A1
5044-EP2301538A1
5044-EP2305625A1
5044-EP2305629A1
5044-EP2305662A1
5044-EP2305679A1
5044-EP2305687A1
5044-EP2305769A2
5044-EP2305808A1
5044-EP2308562A2
5044-EP2311451A1
5044-EP2311455A1
5044-EP2311806A2
5044-EP2311840A1
5044-EP2314295A1
5044-EP2314586A1
5044-EP2314587A1
5044-EP2314593A1
5044-EP2316450A1
5044-EP2316832A1
5044-EP2316833A1
5044-EP2371831A1
5044-EP2374454A1
5044-EP2374783A1
5044-EP2377841A1
5044-EP2380871A1
Benzaldehyde, purum, >=98.0% (GC)
53585-EP2305651A1
53585-EP2308854A1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde on polystyrene, 0.8-1.5 mmol/g
125826-EP2287158A1
125826-EP2295422A2
SR-01000944375-1
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde, puriss. p.a., >=99.0% (GC)
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Microorganism:

Yes

IUPAC namebenzaldehyde
SMILESC1=CC=C(C=C1)C=O
InchiInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
FormulaC7H6O
PubChem ID240
Molweight106.124
LogP1.69
Atoms14
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBenzenoids Aldehydes Aldehyde

mVOC Specific Details

Volatilization
The Henry's Law constant for benzaldehyde is 2.67X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that benzaldehyde 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 1.5 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)(2) is estimated as 14 days(SRC). Benzaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzaldehyde is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.27 mm Hg at 25 deg C(3).
Literature: (1) Betterton EA, Hoffmann MR; Environ Sci Technol 22: 1415-8 (1988) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Ambrose D et al; J Chem Therm 7: 1143-57 (1975)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of benzaldehyde can be estimated to be 11(SRC). According to a classification scheme(2), this estimated Koc value suggests that benzaldehyde 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 30, 2016: http://www2.epa.gov/tsca-screening-tools/ (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.27 mm Hg at 25 deg CAmbrose D et al; J Chem Therm 7: 1143-57 (1975)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlcaligenes FaecalisInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaArthrobacter NitroguajacoliusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2026
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBranhamella CatatthalisclinicPreti., 2009
BacteriaBurkholderia Sp. AD24bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaChryseobacterium Sp. AD48nanaTyc et al., 2015
BacteriaCitrobacter FreundiiAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/aDickschat et al., 2005_3
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/aDickschat et al., 2005_3
BacteriaHaemophilus InfluenzaeclinicPreti., 2009
BacteriaJanthinobacterium Sp. AD80nanaTyc et al., 2015
BacteriaKlebsiella PneumoniaeAmerican Type Culture Collection Robacker and Bartelt 1997
BacteriaLactobacillus Casei NCIB 8010n/aTracey and Britz, 1989
BacteriaLactobacillus Helveticus CIRM449nayoghurtPogačić et al., 2016
BacteriaLactobacillus Plantarumn/aSchulz and Dickschat, 2007
BacteriaLactobacillus Plantarum NCIB 6376n/aTracey and Britz, 1989
BacteriaLactococcus Lactis DSM 20202n/aTracey and Britz, 1989
BacteriaLeuconostoc Cremoris DSM 20346n/aTracey and Britz, 1989
BacteriaLeuconostoc Dextranicum DSM 20484n/aTracey and Britz, 1989
BacteriaLeuconostoc Mesenteroides DSM 20343n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos B66n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 19n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 30n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 36n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 37Dn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos 7Bn/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20252n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20255n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos DSM 20257n/aTracey and Britz, 1989
BacteriaLeuconostoc Oenos Lc5xn/aTracey and Britz, 1989
BacteriaLeuconostoc Paramesenteroides DSM 20288n/aTracey and Britz, 1989
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaOctadecabacter Sp. ARK10255bn/aDickschat et al., 2005_3
BacteriaPaenibacillus Sp. AD87bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
BacteriaPediococcus Damnosus DSM 20331n/aTracey and Britz, 1989
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Fluorescens ALEB7Bpromotes volatile oil accumulation, activating plant defensefrom geo-authentic Atractylodes lanceaZhou et al., 2016
BacteriaPseudomonas Jessenii S34naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Syringae S22naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaPseudomonas Veronii R02narhizosphere of field-grown potato plantsHunziker et al., 2015
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaSporosarcina GinsengisoliInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStenotrophomonas MaltophiliaInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStreptococcus PneumoniaeclinicPreti., 2009
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaThermomonospora Fusca DSM 43792nasoilWilkins, 1996
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
Fungi Aspergillus Sp.Takeuchi et al. 2013
FungiBjerkandera Adusta CBS 595.78n/aLapadatescu et al., 2000
Fungi Botrytis Sp.Kikuchi et al 1983
Fungi Fomes FomentariusFäldt et al. 1999
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
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
Fungi Fusarium Spp.Takeuchi et al. 2013
Fungi Penicillium SppTakeuchi et al. 2012
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Fungi Pleurotus OstreatusBeltran-Garcia et al. 1997
FungiPolyporus Tuberaster K2606Kawabe et al. 1994
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichodema Viriden/aWheatley et al., 1997
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
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
FungiTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
Fungi Bjerkandera AdustaSpinnler at al. 1997
FungiTuber IndicumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBranhamella CatatthalisBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaBurkholderia Sp. AD24TSBAGC-Q-TOFno
BacteriaChryseobacterium Sp. AD48Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaCitrobacter Freundiitryptic soy broth SPME, GC-MSyes
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10223n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10063n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10146n/an/a
BacteriaCytophaga-Flavobacterium-Bacteroides Group Strain ARK 10267n/an/a
BacteriaHaemophilus InfluenzaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaJanthinobacterium Sp. AD80Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaKlebsiella Pneumoniaetryptic soy broth SPME, GC-MSyes
BacteriaLactobacillus Casei NCIB 8010n/an/a
BacteriaLactobacillus Helveticus CIRM449curd-based broth mediumGC/MSYes
BacteriaLactobacillus Plantarumn/an/a
BacteriaLactobacillus Plantarum NCIB 6376n/an/a
BacteriaLactococcus Lactis DSM 20202n/an/a
BacteriaLeuconostoc Cremoris DSM 20346n/an/a
BacteriaLeuconostoc Dextranicum DSM 20484n/an/a
BacteriaLeuconostoc Mesenteroides DSM 20343n/an/a
BacteriaLeuconostoc Oenos B66n/an/a
BacteriaLeuconostoc Oenos 19n/an/a
BacteriaLeuconostoc Oenos 30n/an/a
BacteriaLeuconostoc Oenos 36n/an/a
BacteriaLeuconostoc Oenos 37Dn/an/a
BacteriaLeuconostoc Oenos 7Bn/an/a
BacteriaLeuconostoc Oenos DSM 20252n/an/a
BacteriaLeuconostoc Oenos DSM 20255n/an/a
BacteriaLeuconostoc Oenos DSM 20257n/an/a
BacteriaLeuconostoc Oenos Lc5xn/an/a
BacteriaLeuconostoc Paramesenteroides DSM 20288n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaOctadecabacter Sp. ARK10255bn/an/a
BacteriaPaenibacillus Sp. AD87TSBAGC-Q-TOFno
BacteriaPediococcus Damnosus DSM 20331n/an/a
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Fluorescens ALEB7BMS rooting agarGC/MS + comparison to NIST
BacteriaPseudomonas Jessenii S34LB mediumGC/MSYes
BacteriaPseudomonas Syringae S22LB mediumGC/MSYes
BacteriaPseudomonas Veronii R02LB mediumGC/MSYes
BacteriaSerratia Marcescensn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStreptococcus PneumoniaeBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaStreptomyces Lateritiusn/an/a
BacteriaThermomonospora Fusca DSM 43792Nutrient agar CM3GC/MS
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
Fungi Aspergillus Sp.no
FungiBjerkandera Adusta CBS 595.78Minimal media plus glucose and L-phenylalanineExtraction with dichloromethane or with ethyl acetate, concentration under N2 stream /GC-MS.
Fungi Botrytis Sp.no
Fungi Fomes Fomentariusno
FungiFomitopsis PinicolanaGC/MSNo
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
Fungi Fusarium Spp.no
Fungi Penicillium Sppno
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
Fungi Pleurotus Ostreatusno
FungiPolyporus Tuberaster K2606PGYGC-MSno
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichodema VirideMalt extractGC/MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/an/a
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi Bjerkandera Adustano
FungiTuber IndicumNoneNoneYes
FungiTuber MelanosporumNoneNoneYes


Octadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Heptadecanecarboxylic acid
octadecanoicacid
Octadecansaeure
Oktadekansaeure
Stearinsaeure
Stearophanate
1-Heptadecanecarboxylate
acide octadecanoique
Industrene
Jinhwagwangsu Bubble
Prodhygine
Stearicacid
Acidum stearinicul
Dermarone
Hystrene
Jinhwagwangsu Hair
Octadecanoic acid
Promulsin
QIQXTHQIDYTFRH-UHFFFAOYSA-N
Stearate
Stearophanic acid
acide stearique
Cetylacetic acid
n-Octadecanoate
octadecoic acid
Stearex
Tsubaki
Vanicol
1-Heptadecanecarboxylic acid
Lunac
Pearl stearic
Proviscol wax
Stearex Beads
Stearic acid_ravikumar
Barolub FTA
Edenor FHTI
Flexichem B
Industrene R
N-octadecanoic acidd
STE
stearic acid
Steric acid
Glycon DP
Glycon TP
Humko Industrene R
Isostearic acid EX
n-Octadecanoic acid
n-Octadecylic acid
Stearic Acid Cherry
Stearic Acid Triple-Pressed
Triple Pressed Stearic Acid
1hmr
1hmt
4fnn
Kiri stearic acid
Lunac YA
Obeo Baby Bubble
Vis-Plus
Stearic Acid & Glycerin
Stearic acid, analytical standard
17FA
3v2p
SCHEMBL659
Stearic Acid NF Powder
AC1Q2W3T
Hystrene 80
4ELV7Z65AP
ACMC-1AR8K
Bonderlube 235
Edenor C18
Groco 55L
Stearic acid, pure
Sunfat 18S
Tegostearic 254
Tegostearic 255
Tegostearic 272
WO 2
875D
AC1L1K05
AC1Q2W39
E570
Edenor ST 1
Emersol 153NF
Groco 54
Groco 55
Groco 58
Groco 59
GTPL3377
Haimaric MKH(R)
Hystrene 9718NFFG
I727
KSC269I2T
Lunac 30
Nonsoul SK 1
Stearic acid, CP
Stearic Acid, High Purity
CHEMBL46403
Emersol 120
Emersol 132
Emersol 150
Emersol 153
Emersol 871
Emersol 875
Emery 875D
Formula 300
Hystrene 9718NF
Industrene 4518
Industrene 5016
Industrene 5016K
Industrene 8718
Industrene 9018
Pristerene 4900
Pristerene 4904
Pristerene 4963
Pristerene 9429
Pristerene 9559
Selosol 920
UNII-4ELV7Z65AP
CTK1G9429
Edenor ST 20
Emery 871
HMDB00827
Hydrofol 1895
Hydrofol Acid 150
Hystrene 4516
Hystrene 5016
Hystrene 7018
Hystrene 9718
Hystrene S 97
Hystrene S-97
Hystrene T 70
Hystrene T-70
Kortacid 1895
Lunac S 90KC
Prisorine 3501
Prisorine 3502
Prisorine 3508
Radiacid 0427
S0163
Serfax MT 90
Stearic Acid - Triple Pressed
Stearic Acid (Fragrance Grade)
Stearic acid, puriss.
Century 1210
Century 1220
Century 1224
Century 1230
Century 1240
Dar-chem 14
DB03193
Emersol 6349
Glycon S-70
Glycon S-80
Glycon S-90
Loxiol G 20
Lunac S 20
Lunac S 30
Lunac S 40
Lunac S 50
Lunac S 90
Lunac S 98
NAA 173
NE10227
Neo-Fat 18
NSC25956
Octadecanoic acid (9CI)
PD 185
Prifac 2918
RL04156
SA 200
Stearic Acid 110
Stearic Acid 120
Stearic Acid 420
Stearic Acid High Purity 90%
Stearic acid, >=98%
Unimac 5680
Unister NAA 180
VLZ 200
bmse000485
C-Lube 10
C01530
C18:0
CCRIS 2305
D00119
G 270
HSDB 2000
Hydrofol acid 1655
Hydrofol acid 1855
Hydrofol Acid 1895
Industrene 7018 FG
S 300
Stearic Acid - High Purity
Stearic Acid (Powder/Beads/Flakes)
Stearic acid (TN)
WLN: QV17
AK109520
BBL012224
BC207369
DTXSID8021642
Edenor HT-JG 60
FA 1655
Hystrene 7018 FG
Kam 1000
Kam 2000
Kam 3000
LP093764
LS-1388
SBB060276
ST023799
Stearic acid [USAN:JAN]
Stearic acid, European Pharmacopoeia (EP) Reference Standard
STL163565
T16-55F
A 1760
AFCO-Chem B 65
CHEBI:28842
DSSTox_CID_1642
Stearic acid (8CI)
Stearic acid [JAN:NF]
Stearic Acid 153 NF
Stearic Acid, pharmaceutical secondary standard; traceable to USP and PhEur
ZINC4978673
AB1002380
AN-23575
ANW-13575
Caswell No. 801D
DSSTox_GSID_21642
F 3 (lubricant)
LS-85169
Neo-Fat 18-S
NSC 25956
NSC-25956
SC-81164
ST2419874
Stearic Acid High Purity 90% V
Stearic acid, certified reference material, TraceCERT(R)
Stearic acid, United States Pharmacopeia (USP) Reference Standard
(1-14c)octadecanoic acid
Adeka Fatty Acid SA 910
BB_NC-2187
BDBM50240485
DSSTox_RID_76256
HY-Phi 1199
HY-Phi 1205
HY-Phi 1303
HY-Phi 1401
Hystrene 9718 NF FG
LMFA01010018
MFCD00002752
Stearic Acid - 65%
Stearic Acid - 70%
UNII-X33R8U0062 component QIQXTHQIDYTFRH-UHFFFAOYSA-N
AI3-00909
NSC 261168
RTR-021907
Stearic Acid Flake 132 NF Flake
TR-021907
AKOS005716958
EPA Pesticide Chemical Code 079082
Nonsoul SN 1 (*Sodium salt*)
Stearic acid, reagent grade, 95%
BRN 0608585
Edenor C 18/98
FEMA No. 3035
FT-0689088
Melting Point Standard 69-71C, analytical standard
Neo-Fat 18-53
Neo-Fat 18-54
Neo-Fat 18-55
Neo-Fat 18-59
Neo-Fat 18-61
Stearic acid (JP15/NF)
Stearic acid (JP17/NF)
STEARIC ACID, U.S.P.
WO 2 (fatty acid)
57-11-4
I04-10522
Z955123678
Agar Agar Type K-100 NF
Emersol 110 (Salt/Mix)
Fatty acids, C16-20
Hydrofol Acid 150 (VAN)
Stearic Acid 400 (Rubber Grade)
Tox21_111154
Tox21_201887
Tox21_300562
C18:0 (Lipid numbers)
CH3-[CH2]16-COOH
Emery 400 (Salt/Mix)
F0001-1489
400JB9103-88
CAS-57-11-4
S 300 (fatty acid)
SA 400 (fatty acid)
SNA-2000 (*Sodium salt*)
8013-28-3
8023-06-1
8037-40-9
8037-83-0
8039-51-8
8039-52-9
8039-53-0
8039-54-1
MCULE-5127577640
NCGC00091596-01
NCGC00091596-02
NCGC00091596-03
NCGC00091596-04
NCGC00091596-05
NCGC00254456-01
NCGC00259436-01
EINECS 200-313-4
EINECS 250-178-0
EINECS 273-087-8
Stearic acid, >=95%, FCC, FG
Stearic acid, technical, 90% 1kg
39390-61-9
57485-56-0
58392-66-8
68937-76-8
82497-27-6
Stearic acid 50, tested according to Ph.Eur.
Stearic acid, SAJ special grade, >=95.0%
SR-01000944717
Stearic acid, SAJ first grade, >=90.0%
Stearic acid, Vetec(TM) reagent grade, 94%
Tox21_111154_1
Vegetable Stearic Acid 7036 FG, Kosher, NF
126539-56-8
134503-33-6
135152-99-7
197923-10-7
294203-07-9
294203-15-9
609343-71-7
MolPort-002-317-291
1245726-94-6
S 30C S 30C (fatty acid)
Stearic acid, SAJ first grade, >=90.0%, powder
SR-01000944717-1
Stearic acid, Grade I, >=98.5% (capillary GC)
Stearic acid, puriss., >=98.5% (GC)
4-02-00-01206 (Beilstein Handbook Reference)
CD7993EA-AD14-452A-A907-33376CC98790
InChI=1/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20
Microorganism:

Yes

IUPAC nameoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
FormulaCH3(CH2)16COOH
PubChem ID5281
Molweight284.484
LogP7.15
Atoms56
Bonds55
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAcids carboxylic acids

mVOC Specific Details

Volatilization
An estimated pKa of 4.7(1) indicates stearic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces and moist soil is not expected to be an important fate process(2). Stearic acid is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 4.3X10-8 mm Hg at 25 deg C(3).
Literature: (1) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Domination. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub. Corp 4 Vol (1989)
Soil Adsorption
The Koc of undissociated stearic acid is estimated as 710,000(SRC), using a log Kow of 8.23(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that undissociated stearic acid is expected to be immobile in soil. The estimated pKa of stearic acid is 4.75(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5). However, the adsorption of stearate, the anion of stearic acid, was determined using relatively nonpolar marine sediment sand surfaces: anoxic clastic mud from Cape Lookout Bight, NC (3.5 g/g organic carbon, clay), fine carbonate beach sand from Kahana Stream, Oahu, HI (1.3 g/g organic carbon, fine sand and silty clay), and a fine carbonate sand from Waimanalo Beach, Oahu, HI (0.17 g/g organic carbon, fine-very fein sand)(6) Stearate exhibited Kds of 210, 140 and 36, respectively; overall averaging 99% adsorption(6).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (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) (4) SPARC; pKa/property server. Ver 3. Jan, 2006. Available at http://ibmlc2.chem.uga.edu/sparc/ as of Mar 5, 2008. (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (6) Sansone FJ et al; Geochimica et Cosmochimica Acta 51: 1889-96 (1987)
Vapor Pressure
PressureReference
4.28X10-8 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
BacteriaAlpha Proteobacteria GroupStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaBacteroides Gracilis CCUG 13143 (ATCC 33236)n/aBrondz and Olsen, 1991
BacteriaBacteroides Ureolyticus CCUG 7319 (ATCC 33387)n/aBrondz and Olsen, 1991
BacteriaCampylobacter Fetus Subsp. Venerealis CCUG 538 (ATCC 19438)n/aBrondz and Olsen, 1991
BacteriaGamma ProteobacteriaStimulation of oviposition, directing egg laying to favorable habitat of Aedes aegypti.Ponnusamy et al., 2008
BacteriaMarine Streptomycete (isolate B6007)n/aStritzke et al., 2004
BacteriaWolinella Curva CCUG 13146 (35224)n/aBrondz and Olsen, 1991
BacteriaWolinella Recta FDC 371 (ATCC 33238)n/aBrondz and Olsen, 1991
BacteriaWolinella Succinogenes CCUG 12550 (ATCC 29543)n/aBrondz and Olsen, 1991
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
FungiPleurotus Sajor-cajunanaÇağlarırmak et al., 2007
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method


Dodecanal

Mass-Spectra

Compound Details

Synonymous names
Laurylaldehyde
Laurinaldehyde
Dodecylaldehyde
Dodecanaldehyde
Lauraldehyde
Duodecylic aldehyde
HFJRKMMYBMWEAD-UHFFFAOYSA-N
DODECANAL
Lauryl aldehyde
Lauric aldehyde
Dodecyl aldehyde
n-Lauraldehyde
n-Dodecanal
n-Dodecylic aldehyde
n-Dodecyl aldehyde
Lauric aldehyde, analytical standard
1-Dodecanal
1-Dodecyl aldehyde
C12 aldehyde
Aldehyde C12
AC1L1QH7
AC1Q2W09
KSC490K9P
U222
Lauric aldehyde (natural)
OR6024
Lauraldehyde (8CI)
SCHEMBL75196
D0979
CTK3J0597
Dodecyl aldehyde, 92%
C42O120SEF
NSC46128
NSC52196
NSC55212
C-12 lauric aldehyde
RP24485
UNII-C42O120SEF
C02278
WLN: VH11
DTXSID6021589
LS-2876
LP002398
SBB059874
CHEMBL2228373
ZINC1529404
CHEBI:27836
Aldehyde C-12, lauric
C-12 aldehyde, lauric
TRA0075485
CC-27342
NSC 46128
NSC-46128
API0002468
ANW-42100
NSC-52196
NSC-55212
AN-22707
ZX-AT010639
MFCD00007017
LMFA06000071
C-30890
dodecylaldehyde, dodecanal, lauric aldehyde, lauraldehyde, aldehyde C12
AI3-02459
TR-002448
ST51046139
CS-W004301
DB-041098
RTR-002448
J-002791
J-520425
AKOS009158429
FEMA No. 2615
BRN 1703917
I14-13648
Lauric aldehyde, natural, >=95%, FG
112-54-9
MCULE-3814557174
EINECS 203-983-6
Lauric aldehyde, >=95%, stabilized, FCC, FG
MolPort-001-784-297
4-01-00-03380 (Beilstein Handbook Reference)
InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H
Microorganism:

Yes

IUPAC namedodecanal
SMILESCCCCCCCCCCCC=O
InchiInChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
FormulaC12H24O
PubChem ID8194
Molweight184.323
LogP4.32
Atoms37
Bonds36
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationAldehydes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
BacteriaDinoroseobacter Shibae Strain DFL-27n/aDickschat et al., 2005_4
BacteriaStaphylococcus Epidermidis 2P3-18n/aKai et al., 2007
BacteriaStenotrophomonas Rhizophila P69n/aKai et al., 2007
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo
BacteriaDinoroseobacter Shibae Strain DFL-27n/an/a
BacteriaStaphylococcus Epidermidis 2P3-18n/an/a
BacteriaStenotrophomonas Rhizophila P69n/an/a
FungiTuber Aestivumn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno


Oct-1-en-3-ol

Mass-Spectra

Compound Details

Synonymous names
Pentylvinylcarbinol
Amylvinylcarbinol
Flowtron mosquito attractant
VSMOENVRRABVKN-UHFFFAOYSA-N
Matsutake alcohol
Morillol
Matsuica alcohol
Matsuika alcohol
Mushroom alcohol
Vinyl hexanol
Vinyl pentyl carbinol
Pentyl vinyl carbinol
Vinyl amyl carbinol
Amyl vinyl carbinol
1-Vinylhexanol
AC1L2CVX
ACMC-20apfw
Matsutake alcohol [Japanese]
ACMC-1CNY7
KSC223I9P
Octen-3-ol
SCHEMBL41968
CTK1C3497
O0159
ACT05316
NSC87563
3-Hydroxy-1-octene
C14272
CCRIS 8804
OR020369
DTXSID3035214
Jsp006175
LP030603
LS-3002
WLN: QY5&1U1
CHEMBL3183573
AK164470
1-Octene-3-ol
octene-1-ol-3
CHEBI:34118
AN-18986
1-Okten-3-ol
NSC-87563
NSC 87563
SC-18002
ANW-27735
TRA0097596
DSSTox_GSID_35214
1-OCTEN-3-OL
1 Octen 3 OL
DSSTox_CID_15214
LMFA05000090
DSSTox_RID_79250
MFCD00004589
RTC-020285
DB-003193
AI3-28627
TC-020285
I14-1194
Q-100412
1-Octen-3-ol, analytical standard
EPA Pesticide Chemical Code 069037
AKOS009157412
Oct-1-ene-3-ol
I14-1157
1 -Octen-3-ol
Oct-1-en-3-ol
FEMA No. 2805
FT-0608181
BRN 1744110
Nat. 1-Octen-3-ol
Tox21_302039
n-Oct-1-en-3-ol
1-Octen-3-ol (natural)
NCGC00255686-01
1-Okten-3-ol [Czech]
3191-86-4
3391-86-4
EINECS 222-226-0
1-Octen-3-ol, 98%
50999-79-6
CAS-3391-86-4
MolPort-001-782-881
1-Octen-3-ol, natural, >=95%, FG
1-Octen-3-ol, 98% 10g
1-Octen-3-ol, >=98%, FCC, FG
Microorganism:

Yes

IUPAC nameoct-1-en-3-ol
SMILESCCCCCC(C=C)O
InchiInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
FormulaC8H16O
PubChem ID18827
Molweight128.215
LogP2.49
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/aHoeckelmann et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
Fungin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiAgaricus Bisporusn/aBerendsen et al., 2013
FungiAgaricus Bisporus A15Sylvan, UKCombet et al. 2009
FungiArmillaria Mellean/aMueller et al., 2013
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiAspergillus Candiduscompost Fischer et al. 2056
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiAspergillus Flavus NRRL 18543n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 25347n/aBeck et al., 2012
FungiAspergillus Flavus NRRL 3357Japan Collection of Microorganisms at Riken Bioresource CenterMiyamoto et al. 2014
FungiAspergillus Nigern/aMeruva et al., 2004
FungiAspergillus Niger NRRL 326n/aBeck et al., 2012
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus Parasiticus NRRL 5862n/aBeck et al., 2012
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus UstusPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiAspergillus Vesicolorcompost Fischer et al. 2056
FungiBoletus EdulisZawirksa-Wojtasiak 2004
FungiCoriolus Versicolorcolonized beetleGuevara et al 2000
FungiEmericella Nidulanscompost Fischer et al. 2056
FungiFistulina HepaticaWu et al. 2005
FungiFomes FomentariusFäldt et al. 1999
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiFusarium Spp.Savel’eva et al. 2014
FungiGanoderma Adspersumcolonized beetleGuevara et al 2000
FungiGleophyllum OdoratumnaSachsenwald near HamburgRösecke et al., 2000
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiLentinus EdodesZawirksa-Wojtasiak 2004
FungiMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al 1991
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al., 1994
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumNoneNoneMeruva et al., 2004
FungiPenicillium Aurantiogriseumn/aBoerjesson et al., 1990
FungiPenicillium Brevicompactumcompost Fischer et al. 2056
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium Glabrum NRRL 766n/aBeck et al., 2012
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPenicillium PolonicumPolizzi et al., 2012
FungiPenicillium SppKaminski et al. 1974
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiPleurotus OstreatusBeltran-Garcia et al. 1997
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiRhizopus Stolonifern/aMeruva et al., 2004
FungiRhizopus Stolonifer NRRL 54667n/aBeck et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma Reesein/aCrutcher et al., 2013
Fungi Trichoderma SppNemcovic et al. 2008
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTricholoma MatsutakeMurahashi S. 1938
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 BorchiiInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Indicumn/aSplivallo et al., 2007
FungiTuber Indicum AM406672Piedmont northern Italy; Yunnan and Sichuan, ChinaSplivallo et al. 2007
FungiTuber Melanosporumn/aSplivallo et al., 2007
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiVerticillium Longisporumn/aMueller et al., 2013
Fungi Verticilliumspp.Bengtsson et al 1991
FungiAspergillus VersicolorSchleibinger et al.,2005
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Sp.n/aBjurman et al., 1997
FungiTuber BorchiiAroma active compound in Tuber melanosporum, Tuber aestivum syn Tuber uncinatum, Tuber himalayense, Tuber indicum and Tuber sinensenaSplivallo and Ebeler 2015
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 357n/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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBiofilms A (Rivularia Sp./Calothrix Parietina Community)n/an/a
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaCyanobacterian/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
Fungin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiAgaricus Bisporus
FungiAgaricus Bisporus A15comkposted wheat strawGC-MS / SPMEyes
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Flavusn/an/a
FungiAspergillus Flavus NRRL 18543potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 25347potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus Flavus NRRL 3357glucose minimal mediumSPME; GC-MSno
FungiAspergillus NigerPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Niger NRRL 326potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus OrnatusPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Parasiticus NRRL 5862potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiBoletus Edulisno
FungiCoriolus Versicolorsteam destillation, GC-MSno
FungiEmericella Nidulansyest extract sucroseTenax/GC-MSno
FungiFistulina HepaticaHRGC-MS,; DB5;ZB Waxno
FungiFomes Fomentariusno
FungiFomitopsis PinicolanaGC/MSNo
FungiFusarium Spp.no
FungiGanoderma Adspersumsteam destillation, GC-Mno
FungiGleophyllum OdoratumnaGC/MSNo
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLentinus Edodesno
FungiMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.potato dextrose agardynamic headspace/gas chromatography
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Aurantiogriseumn/an/a
FungiPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
FungiPenicillium ChrysogenumPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Glabrum NRRL 766potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPenicillium Polonicummalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiPenicillium Sppgas-liquid chromatographyno
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiPleurotus Ostreatusno
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar7Tenax TA / TDGC-MSyes
FungiRhizopus StoloniferPotato dextrose agar and tobacco products.Closedloop stripping analysis and GC/TOF-MS.
FungiRhizopus Stolonifer NRRL 54667potato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
Fungi Trichoderma Sppno
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTricholoma Matsutakeno
FungiTuber Aestivumn/an/a
FungiTuber Borchiin/an/a
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Indicum AM406672GC-MSyes
FungiTuber Melanosporumn/an/a
FungiTuber Uncinatumn/aSPME-GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi Verticilliumspp.no
FungiAspergillus Versicoloringrain wallpaperGC/MS-SIMYes
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium Sp.n/an/a
FungiTuber BorchiinaSPME-GC/MS/O); GC-RYes
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 357yeast 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


(E)-3-phenylprop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
PHENYLETHYLENECARBOXYLIC ACID
Benzenepropenoic acid
Benzylideneacetic acid
Acidum cinnamylicum
Benzeneacrylic acid
Zimtsaeure
Phenylacrylic acid
WBYWAXJHAXSJNI-VOTSOKGWSA-N
Cinnamylic acid
Isocinnamic acid
PhCH=CHCO2H
trans-beta-Carboxystyrene
trans-Cinnamate
trans-Zimtsaeure
beta-Phenylacrylic acid
CINNAMIC ACID
trans-b-Carboxystyrene
Cinnamic Acid Natural
trans-3-Phenylpropensaeure
trans cinnamic acid
TRANS-CINNAMIC ACID
Zimtsaeure | trans-Cinnamate
3-Phenylpropenoic acid
trans-3-Phenylacrylate
3-Phenylacrylic acid
E-Cinnamic Acid
t-Cinnamic acid
trans-3-Phenylacrylic acid
trans-Cinnamic acid, analytical standard
AC1L9GI1
AC1Q5T9E
AC1Q71HQ
E-3-phenylpropenoic acid
Zimtsaeure [German]
Kyselina skoricove [Czech]
SCHEMBL1332
trans-.beta.-Carboxystyrene
.beta.-Phenylacrylic acid
GTPL3203
M182
(E)-cinnamate
CHEMBL27246
Cinnamic acid (natural)
NSC9189
PubChem13612
BDBM16430
HMDB00930
N1877
tert-.beta.-Phenylacrylic acid
AS07055
BIDD:ER0586
LS00072
NE10311
NSC44010
RP17351
STR00363
WLN: QV1U1R
(E)-Cinnamic acid
3-Phenyl-2-propenoic acide
3-phenyl-2E-propenoic acid
bmse000124
C00423
C10438
CCRIS 3190
Cinnamic acid, E-
trans-3-Phenyl-2-propenoate
trans-Cinnamic acid, >=99%
U14A832J8D
(E)-3-Phenylacrylate
3-Phenyl-2-propenoic acid
3-phenylprop-2-enoic acid
AK114507
BT000153
DTXSID5022489
LS-2626
NSC 9189
NSC-9189
NSC623441
OR034426
OR195269
SBB028745
ST097455
STK286093
trans-Cinnamic acid, 97%
trans-Cinnamic acid, 99%
A833631
CHEBI:27386
CHEBI:35697
Cinnamic acid, United States Pharmacopeia (USP) Reference Standard
DSSTox_CID_2489
trans-3-Phenyl-2-propenoic acid
UNII-U14A832J8D
(E)-3-Phenylacrylic acid
4CN-0914
AB1002037
AJ-68078
AK-47839
AN-21994
AN-23168
BP-20203
DSSTox_GSID_22489
KB-61966
KB-76099
LS-54015
NSC 44010
NSC-44010
SC-24646
DSSTox_RID_76603
MFCD00004369
ZINC16051516
(2E)-3-phenylacrylic acid
AI3-00891
AI3-23709
CCG-214473
DB-003797
NSC-623441
RTR-005227
RTR-021011
ST24024695
TR-005227
TR-021011
AKOS000118871
I01-8768
Q-100150
S01-0256
W-105037
(E)-3-phenyl-acrylic acid
BRN 0507757
BRN 1905952
FEMA No. 2288
FT-0623829
FT-0655071
trans-Cinnamic acid, >=99%, FG
Cinnamic acid, (E)-
Tox21_112279
Tox21_302137
(E)-3-phenylprop-2-enoate
140-10-3
621-82-9
F2191-0134
(2E)-2-Phenyl-2-propenoate
(2E)-3-Phenyl-2-propenoate
(E)-3-Phenyl-2-propenoic acid
(E)-3-phenylprop-2-enoic acid
9045-22-1
NCGC00165979-01
NCGC00255114-01
AB00374254-03
CAS-140-10-3
EINECS 205-398-1
EINECS 210-708-3
(2E)-2-Phenyl-2-propenoic acid
(2E)-3-Phenyl-2-propenoic acid
(2E)-3-phenylprop-2-enoic acid
63938-16-9
SR-05000002380
trans-Cinnamic acid, 99% 100g
MolPort-000-881-745
trans-Cinnamic acid, natural, >=99%, FCC, FG
SR-05000002380-1
trans-Cinnamic acid, purum, >=99.0% (T)
2-Propenoic acid, 3-phenyl-, (E)-
4-09-00-02002 (Beilstein Handbook Reference)
2-Propenoic acid, 3-phenyl-, (2E)-
1BE36587-A165-4142-9340-18FFE3E03426
InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6
Microorganism:

Yes

IUPAC name(E)-3-phenylprop-2-enoic acid
SMILESC1=CC=C(C=C1)C=CC(=O)O
InchiInChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
FormulaC9H8O2
PubChem ID444539
Molweight148.161
LogP2.14
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Acids Alkenes carboxylic acids

mVOC Specific Details

MS-Links
MS-MS Spectrum 179668
MS-MS Spectrum 201728
MS-MS Spectrum 4932 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4925 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4926 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 182001
MS-MS Spectrum 1325 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 179667
MS-MS Spectrum 182003
MS-MS Spectrum 4924 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 1324 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4927 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 4928 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201727
MS-MS Spectrum 201729
MS-MS Spectrum 4931 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179669
MS-MS Spectrum 182002
MS-MS Spectrum 1326 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiBjerkandera Adustan/aSchulz and Dickschat, 2007
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
Fungi Stereum SubpileatumBirkinshaw et al 1957
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiBjerkandera Adustan/an/a
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
Fungi Stereum Subpileatumno


(E)-3-(4-hydroxyphenyl)prop-2-enoic Acid

Mass-Spectra

Compound Details

Synonymous names
hydroxycinnamate
p-Hydroxyphenylacrylate
4-Hydroxyphenylpropenoate
Hydroxycinnamic acid
Naringeninic acid
NGSWKAQJJWESNS-ZZXKWVIFSA-N
p-Hydroxycinnamate
p-Hydroxyphenylacrylic acid
4-Hydroxycinnamicacid
p-Caumaric acid dehydrogenation homopolymer
trans-p-Hydroxycinnamate
4-Hydroxycinnamate
4'-Hydroxycinnamate
Coumaric Acid
p-Hydroxy-cinnamicacid
p-Hydroxycinnamic acid
Para coumarate
Para-Coumarate
AC1LCUFZ
4'-hydroxycinnamic acid
p-Cumarate
Para coumaric acid
Para-Coumaric acid
trans-4-hydroxycinnamate
trans-p-Hydroxycinnamic acid
4-Hydroxycinamic acid
4-Hydroxycinnamic acid
4qem
trans-p-coumarate
4-coumarate
4-Hydroxy cinnamate
p-coumaric acid
p-Cumaric acid
p-Hydroxy-cinnamic acid
P-HYDROXYL CINNAMIC ACID
trans-4-Hydroxycinnamic acid
trans-p-Coumarinic acid
4f8j
IBS9D1EU3J
p-Coumaric acid, primary pharmaceutical reference standard
p-Coumaric acid,trans
trans-p-Coumaric acid
4-Coumaric acid
E-4-Hydroxycinnamic Acid
p-Hydroxycinnamic acid, trans
trans-p-Cumaric Acid
4-hydroxy cinnamic acid
C9H8O3
PubChem8247
UNII-IBS9D1EU3J
AC1Q5T95
AC1Q71H0
BDBM4374
beta-[4-Hydroxyphenyl]acrylate
GTPL5787
trans-4-coumaric acid
trans-p-Coumaric acid, analytical standard
b-[4-Hydroxyphenyl]acrylate
CHEMBL66879
p-Coumaric acid, trans
PubChem24323
SCHEMBL39106
beta-(4-Hydroxyphenyl)acrylic acid
beta-[4-Hydroxyphenyl]acrylic acid
HMDB02035
N1817
ZINC39811
AN-287
AS03322
DB04066
LS30305
NSC59260
RP09062
RP17402
(E)-p-Hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylate
b-[4-Hydroxyphenyl]acrylic acid
bmse000150
bmse000591
bmse010208
C00811
Cinnamic acid, p-hydroxy-
HMS1409E10
AK134594
BBL012226
COUMARIC ACID, TRANS-P-
DNC010454
DTXSID6064660
MP-2217
NSC674321
OR001906
OR335545
OR335546
SBB007613
ST093691
STL163567
(E)-4-hydroxycinnamic acid
3-(4-hydroxyphenyl)acrylic acid
CHEBI:32374
CHEBI:36090
p-hydroxycinnamic acid (M4)
(E)-p-Coumaric acid
4CN-0926
AC-10318
AJ-08911
AK-26304
AKOS BAR-2479
AX8022446
BCP9001042
BP-13278
BR-26304
KB-72564
LS-54111
LS-54112
NSC 59260
NSC-59260
SC-25929
SC-65982
ST2402517
TL8005115
ATTERCOP-CHM AT113965
BB_NC-2249
MFCD00004399
RARECHEM BK HW 0163
ZX-AT011614
AM20050138
NSC 674321
NSC-674321
RTR-017943
RTR-023948
ST24022578
TC-164240
TIMTEC-BB SBB007613
TR-017943
TR-023948
.beta.-[4-Hydroxyphenyl]acrylic acid
AKOS 221-47
AKOS000120685
I01-9546
I01-9648
I04-0102
Q-100560
W-104438
BRN 2207381
BRN 2207383
FT-0618278
FT-0623944
FT-0649249
FT-0650655
MLS001066419
SMR000112201
LABOTEST-BB LT00452637
LABOTEST-BB LT03329617
3-(4-Hydroxyphenyl)-2-propenoate
501-98-4
F2191-0188
3-(4-Hydroxyphenyl)-2-propenoic acid
3-(4-hydroxyphenyl)prop-2-enoic acid
4-coumaric acid, (E)-isomer
4501-31-9
7400-08-0
Cinnamic acid, 4-hydroxy-, trans-
NCGC00246974-01
EINECS 231-000-0
(E)-3-(4-Hydroxyphenyl)acrylic acid
50940-26-6
OTAVA-BB 7020400347
(2E)-3-(4-hydroxyphenyl)acrylic acid
MolPort-000-860-894
MolPort-004-288-351
p-Coumaric acid, >=98.0% (HPLC)
2-Propenoic acid, 3-(4-hydroxyphenyl)-
AE-562/40414679
Cinnamic acid, p-hydroxy-, (E)-
(E)-3-(4-HYDROXY-PHENYL)-ACRYLIC ACID
2-Propenoic acid, 3-(4-hydroxyphenyl)-, homopolymer
(E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(E)-3-[4-hydroxyphenyl]-2-propenoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid
(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid
(2E)-3-(4-Hydroxyphenyl)-2-propenoic acid #
0-10-00-00297 (Beilstein Handbook Reference)
4-10-00-01005 (Beilstein Handbook Reference)
0C1BFF2D-2CF7-4FC1-9F76-3268C2C7F783
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (Z)-
2-propenoic acid, 3-(4-hydroxyphenyl)-, (2E)-
2-Propenoic acid, 3-(4-hydroxyphenyl)-, (E)- (9CI)
InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3
Microorganism:

Yes

IUPAC name(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESC1=CC(=CC=C1C=CC(=O)O)O
InchiInChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
FormulaC9H8O3
PubChem ID637542
Molweight164.16
LogP1.83
Atoms20
Bonds20
H-bond Acceptor3
H-bond Donor2
Chemical ClassificationBenzenoids Alcohols Ketones Alkenes carboxylic acids phenylpropanoids

mVOC Specific Details

MS-Links
MS-MS Spectrum 6490 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6489 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 179818
MS-MS Spectrum 6487 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6485 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226625
MS-MS Spectrum 179819
MS-MS Spectrum 6492 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 6495 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V Negative
MS-MS Spectrum 179817
MS-MS Spectrum 182152
MS-MS Spectrum 226626
MS-MS Spectrum 6488 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 6486 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 182151
MS-MS Spectrum 182153
MS-MS Spectrum 6493 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6494 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma ApplanatumnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes


Methyl (9Z,12Z)-octadeca-9,12-dienoate

Mass-Spectra

Compound Details

Synonymous names
Methyl octadecadienoate
METHYLLINOLEATE
Methyl lineoleate
WTTJVINHCBCLGX-NQLNTKRDSA-N
METHYL LINOLEATE
Methyl linoleate, analytical standard
Linoleic acid methyl ester
Linoleic acid,methyl ester
Methyl linoleate, native
cis-Linoleic acid methyl ester
UNII-XKM7K18LTH component WTTJVINHCBCLGX-NQLNTKRDSA-N
AC1NR4F7
Linoleic acid, methyl ester
SCHEMBL56345
S0325
Methyl linoleate, 60%
Methyl linoleate, 95%
L0078
Fatty acids,safflower-oil, Me esters
DSSTox_CID_843
Methyl linoleate, United States Pharmacopeia (USP) Reference Standard
Methyl octadeca-9,12-dienoate
CHEMBL3183866
LP001804
LS-7503
DTXSID7020843
Methyl 9-cis,12-cis-octadecadienoate
Methyl cis,cis-9,12-octadecadienoate
ZINC4501378
CHEBI:69080
24N6726DE5
KB-62961
CC-29965
SC-25050
DSSTox_GSID_20843
NSC 93981
DSSTox_RID_75822
ZINC04501378
MFCD00009534
AI3-03520
UNII-24N6726DE5
LT03328790
9,12-Octadecadienoic acid, methyl ester
DB-041105
AKOS025310767
J-002803
cis-9,cis-12-Octadecadienoic acid methyl ester
FT-0627869
FEMA No. 3411
Methyl linoleate, >=99% (GC)
Linoleic acid, methyl ester (8CI)
(9Z,12Z)-Octadecadienoic acid methyl ester
Tox21_302917
Tox21_201403
112-63-0
cis-9,cis-12-Octadecadienoic acid, methyl ester
NCGC00164324-02
NCGC00258954-01
NCGC00256520-01
Methyl (Z,Z)-9,12-octadecadienoate
NCGC00164324-01
MCULE-1089286417
CAS-112-63-0
EINECS 203-993-0
1-O-methyl (9Z,12Z)-octadecadienoate
68605-14-1
(Z,Z)-9,12-octadecadienoic acid methyl ester
MolPort-001-785-547
methyl linoleate (48%) methyl linolenate (52%) mixture
(9Z,12Z)methyl octadeca-9,12-dienoate
1198018-53-9
methyl (9Z,12Z)-octadeca-9,12-dienoate
Methyl (9Z,12Z)-9,12-octadecadienoate #
Octadecadienoic acid methyl ester, 9,12-(Z,Z)-
9,12-Octadecadienoic acid (Z,Z)-, methyl ester
9,12-Octadecadienoic acid, methyl ester, (Z,Z)
(9Z,12Z)-octadeca-9,12-dienoic acid methyl ester
9,12-Octadecadienoicacid (9Z,12Z)-, methyl ester
9,12-Octadecadienoic acid, methyl ester, (Z,Z)-
9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester
B7102443-24B7-4351-A24E-6617B1268CA6
Microorganism:

Yes

IUPAC namemethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OC
InchiInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
FormulaC19H34O2
PubChem ID5284421
Molweight294.479
LogP6.57
Atoms55
Bonds54
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaPaenibacillus Polymyxa (BMP-11)n/aWei-wei et al., 2008
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaPaenibacillus Polymyxa (BMP-11)n/an/a
FungiPleurotus OstreatusnaGC/MSNo


2-nitrocyclooctan-1-one

Compound Details

Synonymous names
2-Nitrocyclooctanone
SCHEMBL10953888
Microorganism:

Yes

IUPAC name2-nitrocyclooctan-1-one
SMILESC1CCCC(=O)C(CC1)[N+](=O)[O-]
InchiInChI=1S/C8H13NO3/c10-8-6-4-2-1-3-5-7(8)9(11)12/h7H,1-6H2
FormulaC8H13NO3
PubChem ID10975936
Molweight171.196
LogP2.05
Atoms25
Bonds25
H-bond Acceptor3
H-bond Donor0
Chemical ClassificationKetones nitro compounds nitrogen compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo


(9E,12E)-octadeca-9,12-dien-1-ol

Compound Details

Synonymous names
Elaidolinoleyl alcohol
AC1NUWXL
AC1Q7CPL
9,12-octadecadienol
SCHEMBL810909
SCHEMBL1301347
LP076121
ZINC5510446
C-44188
LMFA05000217
FT-0623868
9,12-OCTADECADIEN-1-OL
I14-102854
octadeca-9,12-dien-1-ol
1577-52-2
cis, cis-9,12-Octadecadien-1-ol
(9E,12E)-octadeca-9,12-dien-1-ol
9,12-Octadecadien-1-ol, (9E,12E)-
Microorganism:

Yes

IUPAC name(9E,12E)-octadeca-9,12-dien-1-ol
SMILESCCCCCC=CCC=CCCCCCCCCO
InchiInChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6+,10-9+
FormulaC18H34O
PubChem ID5462912
Molweight266.469
LogP6.31
Atoms53
Bonds52
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlcohols

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo


Compound Details

Synonymous names
Akuammilan-17-ol
Microorganism:

Yes

IUPAC name
SMILESCC=C1CN2CCC34C(C1CC2C3=NC5=CC=CC=C45)CO
InchiInChI=1S/C19H22N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,13,15,17,22H,7-11H2,1H3/b12-2-/t13-,15+,17-,19-/m0/s1
FormulaC19H22N2O
PubChem ID102280873
Molweight294.398
LogP2.5
Atoms44
Bonds48
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationAlcohols terpenes nitrogen compounds benzenoids heterocyclic compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo


(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic Acid

Compound Details

Synonymous names
Chlorogenic?acid
Chlorogenicacid
Chlorogenate
caffeoylquinic acid
Hlorogenate
CWVRJTMFETXNAD-JUHZACGLSA-N
Heriguard
Caffetannic acid
CHLOROGENIC ACID
Hlorogenic acid
Chlorogenic acid, primary pharmaceutical reference standard
Hoodia Chinese Extract
trans-Chlorogenic acid
3-Caffeoylquinate
Caffeoyl quinic acid
Chlorogenic acid-Supplied by Selleck Chemicals
CP chlorogenic acid
3-Caffeoylquinic acid
5-Caffeoylquinic acid
Chlorogenic acid, Chiral
3-trans-Caffeoylquinic acid
AC1LX54Y
3-CQ
3-CQA
3-O-Caffeoylquinic acid
5-caffeoyl quinic acid
5-CQA
5-O-Caffeoylquinic acid
Prestwick_112
CC0158
PubChem13036
SCHEMBL19466
318ADP12RI
Chlorogenic acid [MI]
HMDB03164
S2280_Selleck
SPECTRUM210800
ACT03375
BIDD:ER0453
CC-919
CHEMBL284616
Chlorogenic acid, European Pharmacopoeia (EP) Reference Standard
NSC70861
RL03176
bmse000387
C00852
CCRIS 1400
Chlorogenic acid (8CI)
Chlorogenic acid [WHO-DD]
HMS1569E16
HMS1923C11
HMS2096E16
HMS2235F03
HMS3649E06
J10338
UNII-318ADP12RI
AC-6032
BC202916
BT000578
Chlorogenic acid, United States Pharmacopeia (USP) Reference Standard
CS-3766
HY-N0055
LS-1202
NSC407296
OR069689
OR177874
trans-5-O-caffeoyl-D-quinate
3-O-caffeoyl-D-quinic acid
CHEBI:16112
CHEBI:95271
K-7597
ZINC2138728
(+)-Chlorogenic acid
AJ-33519
AK-49688
BSPBio_000414
BSPBio_003353
CCG-38471
NSC 70861
NSC-70861
Quinic acid, 5-caffeoyl-
SC-13943
ST2419179
TL8001703
3-(3,4-Dihydroxycinnamoyl)quinate
ALBB-030169
BB_NC-1939
BDBM50327036
MFCD00003862
Prestwick2_000427
Prestwick3_000427
Spectrum5_000733
trans-Caffeic acid 5-o-D-quinate
Chlorogenic acid, >=95% (titration)
NSC 407296
NSC-407296
3-(3,4-Dihydroxycinnamoyl)quinic acid
ACon1_000581
AKOS015955866
BPBio1_000456
FT-0623666
MLS002153805
SMR000857273
I04-11738
327-97-9
MCULE-8135887819
NCGC00168941-01
NCGC00168941-02
NCGC00168941-03
EINECS 206-325-6
SDCCGMLS-0066467.P001
Quinic acid, 3-caffeoyl-, E-
202650-88-2
1,3,4,5-Tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate
3-O-(3,4-Dihydroxycinnamoyl)-D-quinic acid
5-O-(3,4-Dihydroxycinnamoyl)-L-quinic acid
Chlorogenic acid (constituent of st. john's wort) [DSC]
MolPort-001-740-212
1,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)
Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts) [DSC]
D54CAE3D-CDDA-455D-A28E-77FC9EFE4A43
BRD-K47114202-001-06-2
3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
32CF6D13-8F08-485F-B79E-F8A6AC318E07
3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy] 1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R,E)-3-(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-DIHYDROXY-PHENYL)-ACRYLOYLOXY]-1,4,5-TRIHYDROXY-CYCLOHEXANECARBOXYLIC ACID
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylicacid
[1S-(1alpha,3beta,4alpha,5alpha)]3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acid
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
[1S-(1alpha,3beta,4alpha,5alpha)]-3-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S-(1-alpha,3-beta,4-alpha,5-alpha))-
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)-
Cyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxy-, [1S-(1alpha,3beta,4alpha,5alpha)]-
edit(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Microorganism:

Yes

IUPAC name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILESC1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
InchiInChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
FormulaC16H18O9
PubChem ID1794427
Molweight354.311
LogP-0.27
Atoms43
Bonds44
H-bond Acceptor8
H-bond Donor6
Chemical Classificationcarboxylic acids alcohols benzenoids alkenes esters

mVOC Specific Details

MS-Links
MS-MS Spectrum 201858
MS-MS Spectrum 5860 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Positive
MS-MS Spectrum 5862 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 2210 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5853 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201860
MS-MS Spectrum 5850 - FD-B (Unknown) Positive
MS-MS Spectrum 201857
MS-MS Spectrum 5856 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Positive
MS-MS Spectrum 5859 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Positive
MS-MS Spectrum 5851 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 2211 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201863
MS-MS Spectrum 201865
MS-MS Spectrum 5852 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 5858 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Positive
MS-MS Spectrum 201859
MS-MS Spectrum 2209 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 5861 - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) Positive
MS-MS Spectrum 5857 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Positive
MS-MS Spectrum 5854 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 5855 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201861
MS-MS Spectrum 201862
MS-MS Spectrum 201864

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


Compound Details

Synonymous names
Dihydrooxirene
Oxacyclopropane
Aethylenoxid
Ethyleenoxide
ethyleneoxide
ethylenoxide
Epoxyethane
monooxirane
Oxidoethane
Amprolene
Anprolene
Anproline
Dimethylene oxide
IAYPIBMASNFSPL-UHFFFAOYSA-N
Merpol
Oxiraan
Oxiran
Oxirane
oxyde d'ethylene
Oxyfume
alpha,beta-Oxidoethane
Ethox
ETHYLENE OXIDE
Etylenu tlenek
epoxy ethane
Ethene oxide
ETO
Qazi-ketcham
Polypropylene glycol, (chloromethyl)oxirane polymer
T-Gas
Aethylenoxid [German]
C2H4O
E.O
Ethyleenoxide [Dutch]
JJH7GNN18P
AC1L1MC9
Oxirene, Dihydro-
Oxyfume 12
UNII-JJH7GNN18P
Oxiraan [Dutch]
1,2-Epoxyaethan
1,2-Epoxyethane
E.O.
Etylenu tlenek [Polish]
UN1040
c0527
CCRIS 297
CTK2H7537
E0647
E0689
E0690
E0691
E0692
E0693
HSDB 170
Sterilizing gas ethylene oxide 100%
DER 736
Ethylene (oxyde d')
Etilene (ossido di)
C06548
D03474
Rcra waste number U115
CHEMBL1743219
DTXSID0020600
HE027263
HE320241
HE334513
HE411338
LS-1658
UN 1040
CHEBI:27561
NCI-C50088
AN-19499
AN-23844
ENT-26263
KB-51567
SC-46824
.alpha.,.beta.-Oxidoethane
Caswell No. 443
Ethylene oxide, >=99.5%
Ethylene oxide, >=99.9%
MFCD00014482
AI3-26263
LS-101032
oxiran-1-ium-2-yl
RTR-024216
TR-024216
1,2-Epoxyaethan [German]
AKOS009031564
EPA Pesticide Chemical Code 042301
Epitope ID:116215
I14-6794
RCRA waste no. U115
Etilene (ossido di) [Italian]
FEMA No. 2433
75-21-8
Ethylene (oxyde d') [French]
Ethylene oxide, purum, >=99.8%
Ethylene oxide solution, 50 mg/mL in methylene chloride, analytical standard
9072-62-2
Ethylene oxide solution, certified reference material, 50 mg/mL in methanol
EINECS 200-849-9
19034-08-3
37341-05-2
99932-75-9
D.E.R. 732 epoxy resin
D.E.R. 736 epoxy resin
Ethylene oxide (30% or less), propylene oxide mixture
390-EP2272834A1
390-EP2275411A2
390-EP2275417A2
390-EP2277622A1
390-EP2277865A1
390-EP2281816A1
390-EP2284162A2
390-EP2284163A2
390-EP2289880A1
390-EP2289890A1
390-EP2292228A1
390-EP2292597A1
390-EP2295399A2
390-EP2295409A1
390-EP2295426A1
390-EP2295427A1
390-EP2295438A1
390-EP2298757A2
390-EP2298761A1
390-EP2301534A1
390-EP2301536A1
390-EP2301538A1
390-EP2301924A1
390-EP2301929A1
390-EP2301935A1
390-EP2305648A1
390-EP2305655A2
390-EP2305662A1
390-EP2305668A1
390-EP2305674A1
390-EP2308857A1
390-EP2308865A1
390-EP2308873A1
390-EP2308881A1
390-EP2311451A1
390-EP2311455A1
390-EP2311806A2
390-EP2311815A1
390-EP2311840A1
390-EP2314590A1
390-EP2316450A1
390-EP2316452A1
390-EP2374792A1
390-EP2377848A1
142175-32-4
184288-32-2
436859-78-8
28692-EP2270010A1
28692-EP2281818A1
28692-EP2289887A2
28692-EP2289888A2
28692-EP2289893A1
28692-EP2292593A2
28692-EP2298753A1
28692-EP2301941A1
28692-EP2308510A1
28692-EP2308562A2
28692-EP2314579A1
28692-EP2371811A2
28692-EP2371831A1
52922-EP2270017A1
52922-EP2308881A1
55430-EP2270113A1
55430-EP2272935A1
55430-EP2295407A1
55430-EP2298736A1
55430-EP2308857A1
55430-EP2308865A1
55430-EP2372017A1
55430-EP2375479A1
alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl)), (chloromethyl)oxirane polymer
142379-EP2272839A1
142379-EP2274983A1
142379-EP2289868A1
142379-EP2292593A2
178795-EP2270017A1
Ethylene oxide solution, 2.5-3.3 M in THF
Ethylene oxide solution, certified reference material, 2000 mug/mL in dichloromethane, ampule of 1 mL
InChI=1/C2H4O/c1-2-3-1/h1-2H
Ethylene oxide solution, certified reference material, 500 mug/mL in DMSO, ampule of 1 mL
Oxirane, (chloromethyl)-, polymer with alpha-hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl))
Oxirane, 2-(chloromethyl)-, polymer with alpha-hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl))
Oxirane, (chloromethyl)-, polymer with ?-hydro-?-hydroxypoly[ oxy(methyl-1,2-ethanediyl)]
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C [UN1040] [Poison gas]
Ethylene oxide, or ethlene oxide with nitrogen up to a total pressure of 1Mpa (10 bar) at 50 degrees C [UN1040] [Poison gas]
Microorganism:

No

IUPAC nameoxirane
SMILESC1CO1
InchiInChI=1S/C2H4O/c1-2-3-1/h1-2H2
FormulaC2H4O
PubChem ID6354
Molweight44.053
LogP-0.05
Atoms7
Bonds7
H-bond Acceptor1
H-bond Donor0
Chemical Classificationethers

mVOC Specific Details

Volatilization
The Henry's Law constant for ethylene oxide is 1.48X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene oxide 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 6 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 4 days(SRC). Ethylene oxide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 1.31X10+3 mm Hg(3). Although no data on the volatilization of ethylene oxide from soil could be found, a study of the dissipation of ethylene oxide from fumigated commodities gave half-life values of 4 hr to 17.5 days(4).
Literature: (1) Conway RA et al; Environ Sci Technol 17:107-112 (1983) (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 (1985) (4) Bogyo DA et al; Investigations of Selected Potential Environmental Contaminants: Epoxides. USEPA-560/11-80-005 p. 70-90 (1980)
Soil Adsorption
Koc of ethylene oxide was reported to be 2.20(1). According to a classification scheme(2), this estimated Koc value suggests that ethylene oxide is expected to have very high mobility in soil(SRC).
Literature: (1) Chu W, Chan KH; Sci Total Environ 248: 1-10 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1,310 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.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Ostreatus DS284nawidespread in many temperate and subtropical forests throughout the world, saprobeCantore et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Ostreatus DS284MEASPME-GC


3,4,5-trihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
GALLICACID
LNTHITQWFMADLM-UHFFFAOYSA-N
gallate
gallic acid for microelectronic industrial
Gallicum acidum
Kyselina gallova
GALOP
Gallic acid
GALLIC ACID ANHYDROUS
GDE
Gallic Acid Hydrate
Gallic acid polymer
Pyrogallol-5-carboxylic acid
Gallic acid tech.
Gallic acid, tech
3,5-Trihydroxybenzoic acid
AC1Q732X
AC1Q732Y
GTPL5549
KSC175M1R
Kyselina gallova [Czech]
ZINC1504
ACMC-20aku5
ARONIS23903
CG0029
Gallic Acid, F
SCHEMBL15012
CTK0H5618
G0011
HMDB05807
N1830
SPECTRUM210369
T7419
3,4,5-Trihydroxybenzoate
AC1L1934
BIDD:ER0374
CHEMBL288114
CPD-183
Gallic acid, tech.
Kyselina 3,4,5-trihydroxybenzoova
LS-870
NSC20103
NSC36997
RP23206
632XD903SP
bmse000389
C01424
CCRIS 5523
DSSTox_CID_650
Gallic acid [NF]
HMS1923K07
HMS2091A07
HSDB 2117
(?)-Gallic acid
AC-1206
BBL009937
BC200279
BT000209
CA007911
DNC007143
DTXSID0020650
EBD679760
Jsp002851
NSC674319
NSC755825
OR182652
PS-8710
SBB008781
ST083487
STK298718
3,4,5-Trihydroxybenzoic acid
CHEBI:30778
SpecPlus_000307
Spectrum_000342
UNII-632XD903SP
3,4,5-trihydroxy-Benzoate
4CN-0954
AB1002218
AJ-08037
AK-65266
AN-15162
BSPBio_001668
CCG-38670
DSSTox_GSID_20650
Gallic acid, certified reference material, TraceCERT(R)
KBioGR_002008
KBioSS_000822
NSC 20103
NSC-20103
NSC-36997
SC-46383
ST2404570
BB_SC-2795
BDBM50085536
Benzoic acid,4,5-trihydroxy-
DSSTox_RID_75711
MFCD00002510
SPBio_000617
Spectrum2_000399
Spectrum3_000254
Spectrum4_001544
Spectrum5_000108
WLN: QVR CQ DQ EQ
3,4,5-Trihydroxybenzoic acid, anhydrous
AI3-16412
NSC 674319
NSC-674319
NSC-755825
RTR-020762
TR-020762
3,4,5-trihydroxy-Benzoic acid
3,4,5-Trihydroxybenzoic acid;
AKOS000119625
DivK1c_006403
I14-9302
KBio1_001347
KBio2_000822
KBio2_003390
KBio2_005958
KBio3_001168
Oprea1_087792
Q-201146
3,4,5-Trihydroxybenzoate, X
BRN 2050274
FT-0655615
Z966690556
5-Carboxybenzene-1,2,3-triol
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Tox21_111089
Tox21_202515
138-57-8
149-91-7
F1908-0156
MCULE-1552954312
NCGC00091125-01
NCGC00091125-02
NCGC00091125-03
NCGC00091125-04
NCGC00091125-05
NCGC00091125-07
NCGC00260064-01
AB00052697_03
CAS-149-91-7
EINECS 205-749-9
Benzoic acid, 3,4,5-trihydroxy-
Pharmakon1600-00210369
SDCCGMLS-0066503.P001
SR-05000001537
Tox21_111089_1
Gallic acid, puriss., 98.0%
SBI-0052184.P002
MolPort-000-881-260
SR-05000001537-3
Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
3-10-00-02070 (Beilstein Handbook Reference)
Gallic acid, 97.5-102.5% (titration)
BRD-K77345217-001-01-9
78563C7D-0E2D-4766-A8EA-670A03C78FCF
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
Microorganism:

Yes

IUPAC name3,4,5-trihydroxybenzoic acid
SMILESC1=C(C=C(C(=C1O)O)O)C(=O)O
InchiInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
FormulaC6H2(OH)3COOH
PubChem ID370
Molweight170.12
LogP0.72
Atoms18
Bonds18
H-bond Acceptor5
H-bond Donor4
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

Volatilization
The Henry's Law constant for gallic acid is estimated as 8.5X10-20 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that gallic acid will be essentially nonvolatile from water surfaces(2,SRC). Gallic acid's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected(SRC). Gallic acid is not expected to volatilize from dry soil surfaces based on an estimated vapor pressure of 1.2X10-7 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985)
Soil Adsorption
The Koc of gallic acid is estimated as approximately 57(SRC), using a measured log Kow of 0.70(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that gallic acid is expected to have high mobility in soil(SRC).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington, DC: American Chemical Society (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: 23 (1983)
MS-Links
MS-MS Spectrum 2455 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181976
MS-MS Spectrum 179640
MS-MS Spectrum 6089 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 2456 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201983
MS-MS Spectrum 6090 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201984
MS-MS Spectrum 179641
MS-MS Spectrum 6087 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 6088 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 6091 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 6086 - EI-B (HITACHI M-52) Positive
MS-MS Spectrum 226367
MS-MS Spectrum 179642
MS-MS Spectrum 201985
MS-MS Spectrum 201981
MS-MS Spectrum 201982
MS-MS Spectrum 181974
MS-MS Spectrum 2454 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 181975
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCoriolus Versicolorscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiGanoderma Applanatumscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiLaetiporus Sulphureusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiLentinus EdodesnaKoreaKim et al., 2008
FungiMeripilus Giganteusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPanus Tigrinusscavenging abilityFruska Gora low mountain chain, northern SerbiaKaraman et al., 2010.
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus OstreatusnaKoreaKim et al., 2008
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiAgaricus BlazeinaHPLCYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiCoriolus VersicolornaHPLCYes
FungiFlammulina VelutipesnaHPLCYes
FungiGanoderma ApplanatumnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiLaetiporus SulphureusnaHPLCYes
FungiLentinus EdodesnaHPLCYes
FungiMeripilus GiganteusnaHPLCYes
FungiPanus TigrinusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusnaHPLCYes
FungiSparassis CrispanaHPLCYes


Methyl Hexadeca-9,12-dienoate

Compound Details

Synonymous names
CTK0I7267
CTK1B2915
LP081993
METHYL HEXADECA-9,12-DIENOATE
9,12-Hexadecadienoic acid, methyl ester
31327-61-4
9,12-Hexadecadienoic acid, methyl ester, (Z,Z)-
Microorganism:

Yes

IUPAC namemethyl hexadeca-9,12-dienoate
SMILESCCCC=CCC=CCCCCCCCC(=O)OC
InchiInChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3
FormulaC17H30O2
PubChem ID549033
Molweight266.425
LogP5.68
Atoms49
Bonds48
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo


2-(2,5-dihydroxyphenyl)acetic Acid

Mass-Spectra

Compound Details

Synonymous names
HOMOGENTISICACID
Homogentisinate
homogentisate
Homogentisinic acid
Alcapton
IGMNYECMUMZDDF-UHFFFAOYSA-N
Homogentisic acid
Homogentisate acid
OMD
Homogentisic acid, crystalline
Melanic acid
1ajp
HQ9
2,5-Dihydroxyphenylacetate
Homogentisinic acid;Melanic acid.
4aq6
2,5-Dihydroxybenzeneacetic acid
AC1L1A0B
2,5-Dihydroxyphenylacetic acid
2,5-Dihydroxyphenylacetic acid polymer
Benzeneacetic acid,5-dihydroxy-
2,5-Dihydroxy-benzeneacetate
NP8UE6VF08
2,5-dihydroxy-benzeneacetic acid
UNII-NP8UE6VF08
2,5-DIHYDROXYPHENYLACETIC ACID(LACTONE)
X6953
HMDB00130
CTK3J2031
NSC88940
SCHEMBL155333
VZ22772
DB08327
ZINC388428
bmse000200
C00544
Acetic acid,5-dihydroxyphenyl)-
2,5-Dihydroxy-alpha-toluate
2,5-DHPOP
Benzeneacetic acid,2,5-dihydroxy-
ACM451138
AK324218
DTXSID1060005
OR017615
OR183676
CHEBI:44747
2,5-Dihydroxy-a-toluate
2,5-Dihydroxy-alpha-toluic acid
(2,5-Dihydroxyphenyl)acetic acid
NSC 88940
LS-11780
NSC-88940
(2,5-dihydroxyphenyl)-Acetate
CC-07789
ANW-43718
FCH1117442
2,5-Dihydroxy-a-toluic acid
C-04987
MFCD00004324
ST50406743
RT-000174
DB-020087
Benzeneacetic acid, 2,5-dihydroxy-
AKOS004910342
W-109536
(2,5-dihydroxyphenyl)-Acetic acid
BRN 2692860
FT-0610384
2-(2,5-dihydroxyphenyl)acetic acid
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Benzeneacetic acid, 3,4-dihydroxy-, homopolymer
2,5-Dihydroxy-.alpha.-toluic acid
(2,5-Dihydroxy-phenyl)-acetic acid
I14-106345
451-13-8
EINECS 207-192-7
71694-00-3
Acetic acid, (2,5-dihydroxyphenyl)-
MolPort-003-936-134
4-10-00-01506 (Beilstein Handbook Reference)
2-(6-Oxidanyl-3-Oxidanylidene-Cyclohexa-1,4-Dien-1-Yl)ethanoic Acid
5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
Microorganism:

Yes

IUPAC name2-(2,5-dihydroxyphenyl)acetic acid
SMILESC1=CC(=C(C=C1O)CC(=O)O)O
InchiInChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
FormulaC8H8O4
PubChem ID780
Molweight168.148
LogP1
Atoms20
Bonds20
H-bond Acceptor4
H-bond Donor3
Chemical Classificationcarboxylic acids alcohols benzenoids

mVOC Specific Details

MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiFlammulina VelutipesnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiFlammulina VelutipesnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

Compound Details

Synonymous names
Cannabiscetin
IKMDFBPHZNJCSN-UHFFFAOYSA-N
myricetin
Myricetol
Myricitin
Myricetin, primary pharmaceutical reference standard
MYC
Myricetin-Supplied by Selleck Chemicals
Myricetin, analytical standard
4gqr
AC1NQYV4
CHEMBL164
76XC01FTOJ
Myricetin from Myrica cerifera leaf and bark
2o63
Prestwick_342
BS0289
CM0160
GL5441
SCHEMBL19302
UNII-76XC01FTOJ
BDBM15236
HMDB02755
M2131
Myricetin, Cannabiscetin, Myricetol, Myricitin)
N1850
S2326_Selleck
AN-939
BIDD:ER0142
BIDD:PXR0079
DB02375
LP00740
TNP00286
C10107
CCRIS 5838
HMS1569M12
HMS2096M12
HMS2231L04
HMS3262C22
HMS3656I05
HSDB 7682
S00115
AC-4533
AK111247
BBL023468
BC201817
Bio-0838
BT000486
CS-6221
DR001388
DTXSID8022400
HE280297
HE349008
KS-5268
NSC407290
ST057235
STL284709
A829320
CHEBI:18152
M 6760
M-1214
SpecPlus_000531
Spectrum_001501
ZINC3874317
4CN-1085
AB0149714
AJ-46397
AX8140581
BSPBio_000570
HY-15097
KBioGR_001884
KBioSS_001981
Lopac-M-6760
LS-69005
LMPK12110001
MFCD00006827
Prestwick0_000465
Prestwick1_000465
Prestwick2_000465
Prestwick3_000465
SPBio_002509
Spectrum4_001272
Spectrum5_000692
ZINC03874317
CCG-204825
Myricetin, >=96.0%, crystalline
NSC 407290
NSC-407290
ST24041172
TR-018746
ACon1_000267
AKOS015903103
BPBio1_000628
DivK1c_006627
KBio1_001571
KBio2_001981
KBio2_004549
KBio2_007117
Lopac0_000740
MEGxp0_000357
Q-100601
BRN 0332331
cid_5281672
EU-0100740
FT-0672573
MLS002153825
MLS006010718
SMR001233193
I14-19097
NCI60_003870
Tox21_500740
3,7,3',4',5'-Hexahydroxyflavone
529-44-2
REGID_for_CID_5281672
MCULE-6299186219
Myricetin, >=96.0% (HPLC)
NCGC00015697-01
NCGC00015697-02
NCGC00015697-03
NCGC00015697-04
NCGC00015697-05
NCGC00015697-06
NCGC00015697-07
NCGC00015697-08
NCGC00015697-09
NCGC00015697-10
NCGC00015697-11
NCGC00015697-12
NCGC00015697-13
NCGC00094083-01
NCGC00094083-02
NCGC00094083-03
NCGC00094083-04
NCGC00179517-01
NCGC00179517-02
NCGC00261425-01
CAS-529-44-2
EINECS 208-463-2
3,3',4',5,5',7-Hexahydroxyflavone
3,5,7,3',4',5'-Hexahydroxyflavone
MolPort-001-740-532
Flavone,3',4',5,5',7-hexahydroxy-
3,3',4',5,5',7-hexOH-Flavone
C07E0ED2-ABF6-4BD3-A2B2-A98CAEF20FD1
FLAVONE, 3,3',4',5,5',7-HEXAHYDROXY-
3,3 ,4 ,5,5 ,7-Hexahydroxyflavone
BRD-K43149758-001-04-5
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
3,3',4',5,5',7-hexahydroxy-(8CI)- flavone
3,3',4,4',5',7-Hexahydro-2-phenyl-4H-chromen-4-one
3,?5,?7-?TRIHYDROXY-?2-?(3,?4,?5-?TRIHYDROXYPHENYL)-?4H-?1-?BENZOPYRAN-?4-?ONE
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
4H-1-Benzopyran-4-one,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one #
2-(3,4,5-TRIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-1-BENZOPYRAN-4-ONE
3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
3,5,7-tris(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)- (9CI)
Microorganism:

Yes

IUPAC name3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILESC1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
InchiInChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
FormulaC15H10O8
PubChem ID5281672
Molweight318.237
LogP1.85
Atoms33
Bonds35
H-bond Acceptor8
H-bond Donor6
Chemical ClassificationFlavonoides alcohols benzenoids ethers

mVOC Specific Details

Solubility
Sparingly soluble in boiling water; soluble in alcohol. Practically insoluble in chloroform, acetic acid
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1095
Literature: #In water, 54.9 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of Feb 4, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Vapor Pressure
PressureReference
6.84X10-17 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.0. Jan, 2009. Available from, as of Feb 4, 2009: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links
MS-MS Spectrum 202028
MS-MS Spectrum 202031
MS-MS Spectrum 20797
MS-MS Spectrum 20795
MS-MS Spectrum 22346
MS-MS Spectrum 202033
MS-MS Spectrum 6372 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 5V Positive
MS-MS Spectrum 202030
MS-MS Spectrum 202036
MS-MS Spectrum 6377 - LC-ESI-ITTOF (LCMS-IT-TOF) Positive
MS-MS Spectrum 202027
MS-MS Spectrum 22348
MS-MS Spectrum 6378 - LC-ESI-ITTOF (LCMS-IT-TOF) Negative
MS-MS Spectrum 6376 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 202029
MS-MS Spectrum 22347
MS-MS Spectrum 6373 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 6374 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 20796
MS-MS Spectrum 202037
MS-MS Spectrum 202032
MS-MS Spectrum 202026
MS-MS Spectrum 202035
MS-MS Spectrum 202034
MS-MS Spectrum 6375 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiAgaricus BlazeinaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiAgaricus BlazeinaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Compound Details

Synonymous names
Naringenine-7-rhamnosidoglucoside
Naringoside
naringin
aurantiin
Naringin hydrate
Naringenin 7-Rhamnoglucoside
Naringenin-7-beta-neohesperidoside
Naringin-Supplied by Selleck Chemicals
Naringenin 7-O-neohesperidoside
AC1L9CSZ
Naringin, Naringoside, Naringenine-7-rhamnosidoglucoside
yphenyl)chroman-4-one
GTPL4738
SCHEMBL23432
N2371
N7TD9J649B
S2329_Selleck
HMS500M09
HMDB02927
BIDD:ER0262
CHEMBL451532
HMS2231M18
J10148
C09789
UNII-N7TD9J649B
(2S)-Naringin
CA006180
DTXSID6022478
DR003314
HY-N0153
CS-5632
C27H32O14
BT000958
ST072162
ZINC8143604
CHEBI:28819
cid_25075
CC-32461
BSPBio_000574
STOCK1N-40898
4'5-diOH-Flavone-7-rhgluc
NINDS_000247
SPBio_002513
C-23277
Prestwick3_000467
BDBM50241582
Prestwick2_000467
Prestwick1_000467
Prestwick0_000467
CCG-208591
cid_442428
AI3-19008
KBio1_000247
MEGxp0_001877
DivK1c_000247
BPBio1_000632
AKOS016034302
ACon1_000139
IDI1_000247
MLS000069459
SMR000059108
NCGC00142617-01
NCGC00142617-03
MCULE-5348711723
NCGC00142617-02
EINECS 233-566-4
11032-31-8
17784-35-9
30174-44-8
30552-25-1
10236-47-2
10236-69-8
38664-96-9
109010-50-6
MolPort-001-742-592
Naringoside, Naringenine-7-rhamnosidoglucoside, 10236-47-2
Naringenin 7-O-alpha-L-rhamnosyl-(1->2)-beta-D-glucoside
Naringenin 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside]
naringenin 7-O-(alpha-L-rhamnosyl-(1,2)-beta-D-glucoside)
BRD-K02953697-002-03-3
5-Hydroxy-2-(4-hydroxyphenyl)-7-(2-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy)-4-chromanon
7-(2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy)-2,3-dihydro-4',5,7-trihydroxyflavone
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-betaD-glucopyranoside
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannapyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl), (S)-
4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-
(S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)
(2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
7-[[2-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-2(S)-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(2S)-7-[(2S,4S,5S,3R,6R)-3-((2S,6S,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4, 5,6-tetrahydropyran-2-yloxy))-4,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetra hydropyran-2-yloxy)]-5-hydroxy-2-(4-hydrox
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
Microorganism:

Yes

IUPAC name(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESCC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
InchiInChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
FormulaC27H32O14
PubChem ID442428
Molweight580.539
LogP-0.16
Atoms73
Bonds77
H-bond Acceptor14
H-bond Donor8
Chemical ClassificationFlavonoides alcohols benzenoids ethers

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus BisporusnaKoreaKim et al., 2008
FungiGanoderma LucidumnaKoreaKim et al., 2008
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiPleurotus EryngiinaKoreaKim et al., 2008
FungiPleurotus OstreatusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus BisporusnaHPLCYes
FungiGanoderma LucidumnaHPLCYes
FungiInonotus ObliquusnaHPLCYes
FungiPleurotus EryngiinaHPLCYes
FungiPleurotus OstreatusnaHPLCYes


Nonadecanoic Acid

Mass-Spectra

Compound Details

Synonymous names
Nonadecanoicacid
NONADECANOIC ACID
Nonadecyclic acid
ISYWECDDZWTKFF-UHFFFAOYSA-N
Nonadecylic acid
n-Nonadecanoate
n-Nonadecylate
nonadecansäure
1-CARBOXYOCTADECYL
Nonadecanoic acid, analytical standard
n-Nonadecylic acid
n-Nonadecanoic acid
AC1L1ZX9
H6M3VYC62P
ACMC-209nnh
UNII-H6M3VYC62P
N0283
Y1752
HMDB00772
CTK2F5552
NSC11914
SCHEMBL107777
C16535
C19:0
CHEMBL1169674
LP078316
LP001811
DTXSID3060954
AK307535
SBB058692
CHEBI:39246
A834837
NSC 11914
CC-33055
NSC-11914
ANW-34923
TL8004606
LMFA01010019
ZINC30731058
(C16-C22)Alkylcarboxylic acid
MFCD00002754
C-33599
TR-022118
ST51037368
AI3-36442
RTR-022118
CS-W004261
AKOS024257527
S14-1028
FT-0659749
(C16-C22) Alkylcarboxylic acid
Nonadecanoic acid, >=98% (GC)
Fatty acids, C16-22
646-30-0
MCULE-3651545554
EINECS 211-472-4
EINECS 268-103-5
68002-88-0
Nonadecanoic acid, >=98.0% (GC)
12707-74-3
848C032A-38CA-4291-A6A4-6DA81374C4F3
Microorganism:

Yes

IUPAC namenonadecanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)O
InchiInChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)
FormulaC19H38O2
PubChem ID12591
Molweight298.511
LogP7.59
Atoms59
Bonds58
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acids

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus OstreatusnanaÇağlarırmak et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus OstreatusnaGC/MSNo


4-hydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Hydroxybenzenecarboxylic acid
parahydroxybenzoic acid
acidop-idrossibenzoico
Hydroxybenzoic acid
4-Hydroxybenzenecarboxylic acid
FJKROLUGYXJWQN-UHFFFAOYSA-N
4-Hydroxybenzoesaeure
4-Hydroxybenzoicacid
p-carboxyphenol
p-Oxybenzoesaure
p-Salicylicacid
para-Hydroxybenzoic acid
Acetysalicyclic acid impurity A
Acido p-idrossibenzoico
PHBA
Kyselina 4-hydroxybenzoova
p-Hydroxybenzoic acid
p-Salicylate
Paraben-acid
PHB
4-Carboxyphenol
p-hydroxy-Benzoate
para-salicylic acid
3pcc
3pch
4-Hydroxy-benzoesaeure
4-HYDROXYBENZOIC ACID
4-hydroxylbenzoic acid
benzoicacid,4-hydroxy
HYDROXYBENZOIC ACID, PARA
p-Salicyclic Acid
p-Salicylic acid
Para Hydroxy Benzoic Acid
4-hydroxy-benzoicaci
4-hyroxybenzoic acid
p-HBA
4-hydroxy-benzoate
p-hydroxy benzoic acid
p-hydroxy-Benzoic acid
AC1Q73EU
4-HBA
4-hydroxy benzoic acid
4-hydroxy-benzoic acid
4-Hydroxybenzoate, III
4-hydroxybenzoi c acid
4-hydroxyl benzoic acid
benzoicacid,4-hydroxy-
SCHEMBL4110
AC1L18K3
AC1Q1H26
Acido p-idrossibenzoico [Italian]
KSC173K8H
p-Oxybenzoesaure [German]
phenol derivative, 8
ACMC-209sel
Benzoic acid, p-hydroxy
LR-68
NSC4961
PubChem16819
BDBM26194
HMDB00500
JG8Z55Y12H
Kyselina 4-hydroxybenzoova [Czech]
WLN: QVR DQ
AC-008
AM87513
Benzoic acid, 4-hydroxy
BIDD:ER0706
CHEMBL441343
DB04242
NE10208
RP20404
bmse000092
bmse000583
C00156
CCRIS 8812
HSDB 7233
UNII-JG8Z55Y12H
ZINC332752
4-Hydroxybenzoic acid, pharmaceutical secondary standard; traceable to USP
AK106263
BBL011981
BC228180
Benzoic acid, p-hydroxy-
CS-D1180
DNC008509
DTXSID3026647
NSC 4961
NSC-4961
OR034017
OR182934
OR383012
SBB040549
STL138745
UNII-I3P9R8317T component FJKROLUGYXJWQN-UHFFFAOYSA-N
CHEBI:30763
DSSTox_CID_6647
4CN-0919
AB1002080
AJ-19561
AN-16204
ANW-41083
Benzoic acid, 4-hydroxy-
DSSTox_GSID_26647
KB-39154
LS-37525
SC-16333
ST2411467
TRA0058557
BB_NC-2308
DSSTox_RID_78173
MFCD00002547
4-Hydroxybenzoic acid, certified reference material, TraceCERT(R)
AI3-01003
RTR-007731
ST50210584
AKOS000119033
I04-1478
I14-7358
J-660066
Salicylic acid Related Compound A, United States Pharmacopeia (USP) Reference Standard
W-100004
FT-0618695
99-96-7
4-Hydroxybenzoic acid, >=99%, FG
Tox21_202342
Tox21_303301
F2191-0237
Z1259273385
CAS-99-96-7
4-Hydroxybenzoic acid, ReagentPlus(R), >=99%
MCULE-1367764897
NCGC00166040-01
NCGC00166040-02
NCGC00257058-01
NCGC00259891-01
4-Hydroxybenzoic acid, ReagentPlus(R), 99%
EINECS 202-804-9
4-Hydroxybenzoic acid, 98% 250g
4-Hydroxybenzoic acid, Vetec(TM) reagent grade, 99%
MolPort-000-871-606
44643-EP2281819A1
44643-EP2292619A1
44643-EP2298735A1
44643-EP2305659A1
44643-EP2311809A1
44643-EP2311818A1
AE-848/32195059
114-63-6 (mono-hydrochloride salt)
194587-EP2371808A1
BENZOIC-CARBOXY-13C ACID, 4-HYDROXY- (9CI)
16782-08-4 (mono-potassium salt)
4-Hydroxybenzoic acid, puriss., >=99.0% (T)
46DD083D-BFD3-4CE1-B2D9-6C6D5FEFD3D9
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10
Microorganism:

Yes

IUPAC name4-hydroxybenzoic acid
SMILESC1=CC(=CC=C1C(=O)O)O
InchiInChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
FormulaC7H6O3
PubChem ID135
Molweight138.122
LogP1.33
Atoms16
Bonds16
H-bond Acceptor3
H-bond Donor2
Chemical Classificationcarboxylic acids benzenoids alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for 4-hydroxybenzoic acid is estimated as 7.2X10-12 atm-cu m/mole(SRC) derived from its extrapolated vapor pressure, 1.9X10-7 mm Hg(1), and water solubility, 5000 mg/L(2). This Henry's Law constant indicates that 4-hydroxybenzoic acid is expected to be essentially nonvolatile from water surfaces(3). 4-Hydroxybenzoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). In addition, 4-hydroxybenzoic acid's pKa value of 4.54(4) indicates that it will exist almost entirely as an anion at pH values of 5 to 9 and therefore volatilization from water and moist soil surfaces is not expected to be an important fate process(SRC). 4-Hydroxybenzoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5:196-200 (1960) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 377 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970)
Soil Adsorption
Koc values of 142, 20, and 14 were measured according to a modified version of OECD guideline 106 for 4-hydroxybenzoic acid in a podzol (pH=2.8, C organic=4.85%, sand:silt:clay=89.2:8.2:2.6%), alfisol (pH=6.7, C organic=1.25%, sand:silt:clay=69.7:14.4:15.9%), and a sediment (pH=7.1, C organic=1.58%, sand:silt:clay=5.5:58.8:35.7%), respectively(1). According to a classification scheme(2), these Koc values suggest that 4-hydroxybenzoic acid is expected to have high to very high mobility in soil. The pKa of 4-hydroxybenzoic acid is 4.54(3), indicating that this compound will primarily exist in anion form in the environment and anions generally do not adsorb more strongly to organic carbon and clay than their neutral counterparts(4).
Literature: (1) Vonoepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Bykova LN et al; Zh Obshch Khim 40: 2295-300 (1970) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.9X10-7 mm Hg at 25 deg C /Extrapolated/Jones AH; J Chem Eng Data 5: 196-200 (1960)
MS-Links
MS-MS Spectrum 4118 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 4115 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4111 - EI-B (HITACHI M-68) Positive
MS-MS Spectrum 181719
MS-MS Spectrum 4114 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201353
MS-MS Spectrum 4117 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 201351
MS-MS Spectrum 181720
MS-MS Spectrum 718 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4122 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 201352
MS-MS Spectrum 4112 - EI-B (HITACHI M-60) Positive
MS-MS Spectrum 717 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4116 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 179393
MS-MS Spectrum 716 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 4124 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 4113 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 179392
MS-MS Spectrum 181721
MS-MS Spectrum 4123 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 179391
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAgaricus Bisporus (brown)nanortheast PortugalReis et al., 2012
FungiAgaricus Bisporus (white)nanortheast PortugalReis et al., 2012
FungiCoprinus Comatusscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiCordyceps Sinensisscavengers of peroxy radicalsSerbian pharmaciesStilinović et al., 2014
FungiGanoderma Lucidumnanortheast PortugalHeleno et al., 2012
FungiInonotus ObliquusnaKoreaKim et al., 2008
FungiLentinula Edodesnanortheast PortugalReis et al., 2012
FungiPhellinus LinteusnaKoreaKim et al., 2008
FungiPleurotus Eryngiinanortheast PortugalReis et al., 2012
FungiPleurotus Ostreatusnanortheast PortugalReis et al., 2012
FungiSparassis CrispanaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAgaricus Bisporus (brown)MMN-mediumHPLC/PADYes
FungiAgaricus Bisporus (white)MMN-mediumHPLC/PADYes
FungiCoprinus ComatusnaLC-MS/MSYes
FungiCordyceps SinensisnaLC-MS/MSYes
FungiGanoderma Lucidumsolid MMN culture medium, liquid MMN culture medium, PDA culture mediumHPLC-DAD-MSYes
FungiInonotus ObliquusnaHPLCYes
FungiLentinula EdodesMMN-mediumHPLC/PADYes
FungiPhellinus LinteusnaHPLCYes
FungiPleurotus EryngiiMMN-mediumHPLC/PADYes
FungiPleurotus OstreatusMMN-mediumHPLC/PADYes
FungiSparassis CrispanaHPLCYes