Results for:
chemical Classification: nitrogen containing compounds

2-propan-2-ylpyrazine

Mass-Spectra

Compound Details

Synonymous names
Isopropylpyrazine
GIMBKDZNMKTZMG-UHFFFAOYSA-N
isopropyl pyrazine
2-Isopropylpyrazine
2-Isopropylpyrazine, AldrichCPR
AC1L1RVR
2-Isopropyl pyrazine
ACMC-20anse
(1-Methylethyl)pyrazine
R572
2-propan-2-ylpyrazine
SCHEMBL681871
AK111510
HE019836
FCH917805
DTXSID5067471
A819924
ZINC2011524
14XE115G58
KB-24784
CJ-31133
AX8076162
AJ-32517
ZINC02011524
C-46863
MFCD00060871
DB-003282
UNII-14XE115G58
TC-170501
ST51054015
ACM29460900
2-(propan-2-yl)pyrazine
W-106988
AKOS006229986
I14-1068
Pyrazine, (1-methylethyl)-
FT-0657047
Pyrazine, 2-(1-methylethyl)-
EINECS 249-646-7
29460-90-0
IUPAC name2-propan-2-ylpyrazine
SMILESCC(C)C1=NC=CN=C1
InchiInChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3
FormulaC7H10N2
PubChem ID34590
Molweight122.171
LogP0.91
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen containing compounds nitrogen compounds heterocyclic compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaPaenibacillus Polymyxa Sb3-1collection TU GrazRybakova et al. 2017
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaPaenibacillus Polymyxan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaPaenibacillus Polymyxa Sb3-1GC-MS / SPMEno
BacteriaChondromyces Crocatusn/an/a
BacteriaPaenibacillus Polymyxan/an/a


2-[(2S)-butan-2-yl]-3-methoxypyrazine

Compound Details

Synonymous names
AC1OCW2Y
UNII-62UR370ONE component QMQDJVIJVPEQHE-ZETCQYMHSA-N
ZINC407078
ZB013785
AJ-22590
CJ-04140
ZINC00407078
2-[(2S)-butan-2-yl]-3-methoxypyrazine
IUPAC name2-[(2S)-butan-2-yl]-3-methoxypyrazine
SMILESCCC(C)C1=NC=CN=C1OC
InchiInChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3/t7-/m0/s1
FormulaC9H14N2O
PubChem ID6951559
Molweight166.224
LogP1.79
Atoms26
Bonds26
H-bond Acceptor3
H-bond Donor0
Chemical ClassificationPyrazines Ethers nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHalomonas Venustan/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHalomonas Venustan/an/a


O-(2-methylpropyl)hydroxylamine

Compound Details

Synonymous names
O-Isobutylhydroxylamine
RUMFZCKCISCDMG-UHFFFAOYSA-N
O-Isobutyl-Hydroxylamine
iso-Butoxyamine
AC1LBIM0
O-(Isobutyl)hydroxylamine
Hydroxylamine, O-isobutyl-
O-(2-methylpropyl)hydroxylamine
AC1Q593O
CTK1F5116
TPC-A019
OR035288
OR285350
ZINC2528043
DTXSID40336799
AJ-38212
DB-072110
AKOS002684953
Hydroxylamine, O-(2-methylpropyl)-
5618-62-2
IUPAC nameO-(2-methylpropyl)hydroxylamine
SMILESCC(C)CON
InchiInChI=1S/C4H11NO/c1-4(2)3-6-5/h4H,3,5H2,1-2H3
FormulaC4H11NO
PubChem ID536422
Molweight89.138
LogP0.88
Atoms17
Bonds16
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationAmines nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiAspergillus FlavusnanaSpraker et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiAspergillus Flavusglucose minimal mediumSPME-GC/MSNo


1-pyridin-2-ylethanone

Mass-Spectra

Compound Details

Synonymous names
METHYLPYRIDYLKETONE
Acetylpyridine
AJKVQEKCUACUMD-UHFFFAOYSA-N
Acetyl pyridine
2-ETHANOYLPYRIDINE
2-ACETYLPYRIDINE
2-Acetopyridine
2-Pyridylmethyl ketone
2-Acetylpyridine, analytical standard
ACMC-1BTLA
2-acetyl pyridine
2-acetyl-pyridine
2-ACETYL-PYRIDIE
AC1L23IE
2-Pyridyl methyl ketone
Methyl 2-pyridyl ketone
AC1Q1K06
KSC176M5L
L152
1-Pyridin-2-ylmethanone
CHEMBL11945
PubChem13363
RW2018
SCHEMBL55127
1-pyridin-2-ylethanone
2-Acetylpyridine (natural)
A0111
CTK0H6655
H2353
AB00686
ACT06583
Ketone, methyl 2-pyridyl
LS-563
NSC15043
RP19411
UNII-AQQ7807JD8 component AJKVQEKCUACUMD-UHFFFAOYSA-N
2-Acetylpyridine, >=99%
629O10UI3L
CCRIS 7784
FEMA 3251
HMS2268O15
BBL009941
DTXSID7024409
HE009169
HE093046
HE333494
SBB058824
STL145899
1-(2-Pyridinyl)ethanone
1-Pyridin-2-yl-ethanone
DSSTox_CID_4409
M-6307
UNII-629O10UI3L
ZINC1655483
1-(2-PYRIDYL)ETHANONE
2-Acetylpyridine, United States Pharmacopeia (USP) Reference Standard
AJ-28853
AK-53417
AN-20600
ANW-16432
BR-53417
CJ-05984
CJ-26772
DSSTox_GSID_24409
KB-13229
NSC 15043
NSC-15043
SC-19071
ST2408618
TL8006114
TRA0050856
BB_SC-6522
BDBM50026891
DSSTox_RID_77390
MFCD00006303
ZINC01655483
1-(2-Pyridinyl)ethanone #
AI3-52210
AM20061676
CS-W008602
DB-015932
RTR-002399
ST51038532
TR-002399
1-(2-PYRIDINYL)-ETHANONE
1-(pyridin-2-yl)ethanone
AKOS000119795
Q-100067
2-Acetylpyridine, >=99%, FG
FEMA No. 3251
FT-0610981
MLS002152864
SMR000112288
Ethanone, 1-(pyridinyl)-
AZ0001-0160
Tox21_201499
Tox21_303104
F0001-0271
Z1250132541
1122-62-9
MCULE-7714885820
NCGC00091706-01
NCGC00091706-02
NCGC00256952-01
NCGC00259050-01
EINECS 214-355-6
30440-88-1
Ethanone, 1-(2-pyridinyl)-
CAS-1122-62-9
1-(Pyridin-2-Yl)Ethan-1-One
MolPort-001-769-090
58805-EP2305682A1
58805-EP2308879A1
121411-EP2287940A1
121411-EP2299509A1
InChI=1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H
IUPAC name1-pyridin-2-ylethanone
SMILESCC(=O)C1=CC=CC=N1
InchiInChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
FormulaC7H7NO
PubChem ID14286
Molweight121.139
LogP0.7
Atoms16
Bonds16
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyridine Ketones Pyridins nitrogen containing compounds pyridines

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaEnterobacter Agglomeransn/aSchulz and Dickschat, 2007
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaEnterobacter Agglomeransn/an/a
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


1-imidazol-1-ylethanone

Mass-Spectra

Compound Details

Synonymous names
Acetylimidazole
N-Acetylimidazole
VIHYIVKEECZGOU-UHFFFAOYSA-N
1-Acetylimidazole
3-acetylimidazole
N-acetyl imidazole
1-acetyl-imidazol
1- acetylimidazole
1-acetyl imidazole
1-(methylcarbonyl)imidazole
ZMP8X1Y11G
KSC490O5T
BDBM7944
AC1L29H2
SCHEMBL26238
BIA1755
UNII-ZMP8X1Y11G
ACMC-209gdx
1-imidazol-1-ylethanone
A0694
1-Acetyl-1H-imidazole
CTK3J0759
1-acetyl-1h-imidazol
RL02797
ACT07679
1-Acetylimidazole, 98%
HMS2234I07
CCRIS 6534
C02560
ZINC388370
IMIDAZOLE, 1-ACETYL-
HE110255
HE009151
AK106206
SBB008874
DTXSID8062440
AC-7521
CHEMBL1592087
AN-8938
Jsp004925
ZB011468
CHEBI:16984
1-Acetyl-1H-imidazole #
LS-78023
KB-29337
SC-16439
KB-64834
AJ-20583
FCH1115025
TRA0024537
CC-03893
ANW-25507
AX8041495
ZX-AFC001589
MFCD00005287
ZINC00388370
C-35011
ST24036986
TC-060960
RTC-060960
timtec-bb sbb008874
DB-031677
AM20090278
Q-102345
I14-6166
1H-Imidazole, 1-acetyl-
AKOS005208084
MLS001074864
Imidazole N-1 deriv. 5
FT-0629821
SMR000568396
BRN 0108425
1-(1H-imidazol-1-yl)ethanone
NCGC00246992-01
2466-76-4
EINECS 219-577-7
1-Acetylimidazole, Vetec(TM) reagent grade, 98%
MolPort-000-150-838
1-(1H-imidazol-1-yl)ethan-1-one
Ethanone, 1-(1H-imidazol-1-yl)-
5-23-04-00218 (Beilstein Handbook Reference)
IUPAC name1-imidazol-1-ylethanone
SMILESCC(=O)N1C=CN=C1
InchiInChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
FormulaC5H6N2O
PubChem ID17174
Molweight110.116
LogP-0.83
Atoms14
Bonds14
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationDiazoles imidazoles ketones nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus CystidiosusnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo


Butan-1-amine

Mass-Spectra

Compound Details

Synonymous names
Monobutilamina
Monobutylamime
Monobutylamine
Aminobutane
Butanamine
Butylamine
Butylarnine
Norralamine
Norvalamine
HQABUPZFAYXKJW-UHFFFAOYSA-N
Butylamine, analytical reference material
butyl amine
LYT
n-Butilamina
n-butyiamine
N-Butylamin
N-BUTYLAMINE
1-Butanaminen-butilamina
normal-butyl amine
1-Aminobutan
1-Aminobutane
1-Butanamine
1-Butylamine
Mono-n-butylamine
Monobutilamina [Romanian]
Aminobutane (Related)
BUTYLAMINE, N
n-butyl amine
n-butyl-amine
AC1L1Q1U
1-Amino-butaan
1-amino-butan
1-AMINO-BUTANE
butan-1-amine
butane-1-amine
N2QV60B4WR
Butylamine, >=99%
KSC175M4L
Butylamine, 99%
CHEMBL13968
n-Butilamina [Italian]
NSC8029
UN1125
UNII-N2QV60B4WR
2-amino-2-methylpropan
B0707
CTK0H5645
HSDB 515
n-Butylamin [German]
n-C4H9NH2
WLN: Z4
DB03659
LS-485
n-butan-1-amine
RP18328
1-Aminobutan [German]
CCRIS 4756
BBL027788
BT000102
DTXSID1021904
FEMA Number 3130
LP113871
NSC 8029
NSC-8029
OR034464
STL308736
UN 1125
CHEBI:43799
DSSTox_CID_1904
ZINC1586365
AJ-27547
AN-22572
ANW-16086
Butylamine, 99.5%
DSSTox_GSID_21904
KB-48519
TRA0026534
1-Amino-butaan [Dutch]
ACMC-209948
BB_SC-6761
DSSTox_RID_76395
MFCD00011690
AI3-24197
NCIOpen2_009229
RTR-002082
TR-002082
AKOS000118810
I05-0345
J-002322
FEMA No. 3130
FT-0623326
Tox21_301131
109-73-9
F2190-0358
Butylamine, puriss., 99.0%
MCULE-4233278050
NCGC00248302-01
NCGC00255030-01
CAS-109-73-9
EINECS 203-699-2
42939-72-0
50929-03-8
85404-21-3
1-Butylamine, 99% 100ml
n-Butylamine [UN1125] [Flammable liquid]
4454-EP2281563A1
4454-EP2287141A1
4454-EP2289510A1
4454-EP2289887A2
4454-EP2289888A2
4454-EP2289894A2
4454-EP2298746A1
4454-EP2305629A1
4454-EP2308838A1
4454-EP2308867A2
4454-EP2308870A2
4454-EP2311804A2
MolPort-001-788-476
3858-78-4 (hydrochloride)
Butylamine, purum, >=98.0% (GC)
Butylamine, purum, >=99.0% (GC)
12339-EP2270010A1
12339-EP2272517A1
12339-EP2289509A2
12339-EP2292619A1
12339-EP2295418A1
12339-EP2298742A1
12339-EP2298761A1
12339-EP2305250A1
12339-EP2305642A2
12339-EP2308812A2
12339-EP2314298A1
12339-EP2314593A1
12339-EP2316974A1
12339-EP2377849A2
56744-EP2298305A1
56744-EP2298769A1
56744-EP2308878A2
n-Butylamine [UN1125] [Flammable liquid]
Butylamine, puriss., >=99.5% (GC)
InChI=1/C4H11N/c1-2-3-4-5/h2-5H2,1H
N-BUTYLAMINE (SEE ALSO: SEC-BUTYLAMINE (CAS 13952-84-6) &TERT-BUTYLAMINE (CAS 75-64-9))
IUPAC namebutan-1-amine
SMILESCCCCN
InchiInChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
FormulaCH3(CH2)3NH2
PubChem ID8007
Molweight73.139
LogP0.7
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAmines nitrogen containing compounds

mVOC Specific Details

Volatilization
A pKa of 10.78(1) indicates n-butylamine will exist almost entirely in the cation form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). The potential for volatilization of n-butylamine from dry soil surfaces may exist(SRC) based upon a vapor pressure of 92.9 mm Hg(5).
Literature: (1) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (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 Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp 5 Vol (1995)
Soil Adsorption
The Koc of n-butylamine has been determined to be 15, 105 and 107 in Podzol soil, Alfisol soil and sediment, respectively(1). According to a classification scheme(2), these Koc values suggest that n-butylamine is expected to have high mobility in soil(SRC). The pKa of n-butylamine is 10.78(3) indicating that this compound will exist almost entirely in the cation form in the environment and cations generally adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (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
92.9 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
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 Spp.Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou et al., 2007
BacteriaLysobacter GummosusInhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.Zou 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a


1-isothiocyanatobutane

Mass-Spectra

Compound Details

Synonymous names
Butylisothiocyanate
butanisothiocyanate
Butylsenfoel
n-butylisothiocyanate
Butyl isothiocyanate
1-Isothiocyanatobutane
LIMQQADUEULBSO-UHFFFAOYSA-N
n-butyl-isothiocyanate
n-Butyl isothiocyanate
Butyl isothiocyanate, analytical standard
BuNCS
Isothiocyanic Acid Butyl Ester
1-isothiocyanato-butane
1-Isothiocyanatobutane #
AC1L1XQI
Butyl mustard oil
1-butyl isothiocyanate
n-Butyl isothio cyanate
Isothiocyanic acid n-butyl ester
ISOTHIOCYANIC ACID, BUTYL ESTER
Butane,1-isothiocyanato-
AC1Q2WU0
Butyl isothiocyanate, 99%
KM0295
ACMC-1B1E1
V6817
I0249
CTK3I9933
Butane, 1-isothiocyanato-
VZ21323
SCHEMBL152568
Butyl isothiocyanate, United States Pharmacopeia (USP) Reference Standard
LP045642
DTXSID7060467
CHEMBL1814588
SBB060985
NSC194808
OR000384
CHEBI:50534
A832240
ZINC1733350
CJ-06956
4Y31800S6C
TRA0075620
LS-86394
CJ-29478
ANW-33212
KB-48508
MFCD00004824
ZINC01733350
AI3-18424
DB-022994
NSC 194808
NSC-194808
UNII-4Y31800S6C
TR-020572
RTR-020572
ST51047068
J-670003
AKOS000118861
J-801002
FT-0607991
I14-19271
592-82-5
MCULE-3952129182
EINECS 209-770-4
MolPort-000-147-023
137314-EP2371831A1
IUPAC name1-isothiocyanatobutane
SMILESCCCCN=C=S
InchiInChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
FormulaC5H9NS
PubChem ID11613
Molweight115.19
LogP2.39
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationIsothiocyanates sulfur compounds nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber BorchiiT. 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
FungiTuber BorchiiYes


1,2-benzothiazol-3-one

Compound Details

Synonymous names
benzisothiazolone
Benzocil
DMSMPAJRVJJAGA-UHFFFAOYSA-N
Proxel
XBINX
Acticide BIT
Canguard BIT
Denicide BIT
IPX
Nipacide BIT
benzisothiazoline-3-one
Proxel AB
Proxel BD
Proxel BDN
Proxel CF
Proxel GXL
Proxel PL
Proxel Press Paste
Proxel TN
AC1Q6DWD
Benzisothiazolin-3-one
benzoisothiazol-3-one
C7H5NOS
Apizas AP-DS
San-aibac AP
1,2-Benzisothiazolone
1,2-Benzothiazolinone
AC1L2A5K
AC1Q6H1E
Proxel LV-S
Proxel Press Paste D
Canguard BIT 20DPG
HRA0F1A4R3
Proxel Ultra 5
Bestcide 200K
Bioban BIT 20DPG
BIT 10W
Denicide BIT 20N
KSC201Q7J
Nipacide BIT 10W
Preventol BIT 20D
Proxel HL 2
Proxel XL 2
Acticide BW 20
BIT 20
Canguard Ultra BIT 20LE
Nipacide BIT 20
Nuosept 485
Nuosept 491
Nuosept 495
Proxel GXL(S)
PubChem15685
SCHEMBL26078
Topcide 600
UNII-HRA0F1A4R3
B2430
BDBM46658
CTK1A1874
Parmetol B 70
Parmetol D 11
Proxel BD 20
ACMC-209u7v
Benzo[d]isothiazol-3-ol
Benzo[d]isothiazol-3-one
CHEMBL297304
NE11261
SD 202
Troysan 1050
2,3-Dihydrobenzisothiazol-3-one
B66088
CCRIS 6369
HMS1755P21
HMS2706H20
HSDB 8271
Koralone B 119
1,2-BIT
3-Hydroxy-1,2-benzisothiazole
AC-2653
BC210059
Benzisothiazol-3(2H)-one
DTXSID5032523
FS-3163
HE000966
HE264717
Jsp005181
SCHEMBL5586024
1,2-Benzisothiazoline-3-one
1,2-benzoisothiazolin-3-one
1,2-Benzoisothiazoline-3-one
A818398
M-4954
ZINC2581983
1,2-benzisothiazole-3-one
1,2-Benzisothiazolin-3-one
1,2-Benzoisothiazol-3-one
AB0008332
AB1001358
AJ-43052
AK-46705
AN-13744
ANW-43433
BR-46705
Caswell No. 079A
Caswell No. 513A
cid_17520
DSSTox_GSID_32523
LS-33607
SC-15324
TL8002104
1,2-BENZISOTHIAZOL-3-ONE
CHEBI:167099
DSSTox_CID_12523
DSSTox_RID_78967
MFCD00044001
1,2-benzothiazol-3-one
AM20060449
DB-027306
ST51051514
AKOS001062434
AKOS030227972
EPA Pesticide Chemical Code 098901
Epitope ID:115004
I01-0074
SD 202 (bactericide)
W-107178
Z56983154
MLS000771034
REGID_for_CID_17520
SMR000344133
Benzo[d]isothiazol-3(2H)-one
EN300-17679
Tox21_300489
F0288-0100
2634-33-5
MCULE-3257757873
NCGC00164206-01
NCGC00248077-01
NCGC00254467-01
1,2-Benzisothiazol-3(2H)-one
1,2-benzoisothiazol-3(2H)-one
EINECS 220-120-9
1,2-BENZISOTHAZOL-3(2H)-ONE
40991-37-5
54392-14-2
75037-67-1
CAS-2634-33-5
1,2-Benzisothiazol-3(2H)-one, analytical standard
101964-01-6
2,3-dihydro-3-oxo-1,2-benzisothiazole
552320-00-0
919284-21-2
2,3-dihydro-1,2-benzothiazol-3-one
MolPort-000-002-044
MolPort-023-219-636
1094749-54-8
AE-562/40151878
MLS-0254244.0001
1,2-Benzisothiazol-3(2H)-one, 97%
InChI=1/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9
IUPAC name1,2-benzothiazol-3-one
SMILESC1=CC=C2C(=C1)C(=O)NS2
InchiInChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
FormulaC7H5NOS
PubChem ID17520
Molweight151.18
LogP1.36
Atoms15
Bonds16
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

mVOC Specific Details

Boiling Point
DegreeReference
327.6 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
Volatilization
The Henry's Law constant for 1,2-benzisothiazoline-3-one is estimated as 5X10-10 atm-cu m/mole(SRC) derived from its vapor pressure, 2.78X10-6 mm Hg(1), and water solubility, 1100 mg/L(1). This Henry's Law constant indicates that 1,2-benzisothiazoline-3-one is expected to be essentially nonvolatile from water surfaces(2). 1,2-Benzisothiazoline-3-one's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). 1,2-benzisothiazoline-3-one is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) European Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,2-benzisothiazoline-3-one can be estimated to be 34(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-benzisothiazoline-3-one 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 July 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
2.78X10-6 mm Hg at 25 deg CEuropean Commission; Opinion on Benzisothiazolinone, SCCS/1482/12, Scientific Committee on Consumer Safety, June 26-27, 2012. Available from, as of July 21, 2015: http://ec.europa.eu/health/scientific_committees/consumer_safety/docs/sccs_o_099.pdf
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2017
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2030
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno


1,3-thiazole

Mass-Spectra

Compound Details

Synonymous names
FZWLAAWBMGSTSO-UHFFFAOYSA-N
THIAZOLE
thiazolyl
thiazol
LOM
AC1Q7FWR
AC1L1SO4
320RCW8PEF
KSC203E3D
CHEMBL15605
Thiazole, >=99%
UNII-320RCW8PEF
1,3-Thiazole
CTK0J1956
CTK1A3231
Thiazole, 99%
W5152
EBD21459
RP18434
CCRIS 3205
5H-Thiazol-1-ium
BBL027512
DTXSID2059776
HE020875
HE287325
HE295320
HE332029
HE332030
Jsp005506
LS-3118
STL372725
1,3-Thiazole #
A819630
ACMC-209h54
CHEBI:43732
K-7104
ZINC1484626
AN-23348
ANW-26486
CJ-05093
CJ-23661
KB-61584
TRA0058302
BB_SC-8800
MFCD00005315
ZINC01484626
CS-W001237
DB-000360
RTC-020622
TC-020622
AKOS005146301
I14-1088
Q-100366
BRN 0103852
FEMA No. 3615
FT-0083516
FT-0631899
TRA-0204970
EN300-22312
288-47-1
MCULE-2839580990
EINECS 206-021-3
28589-79-9
857224-45-4
6016-EP0930075A1
6016-EP2269978A2
6016-EP2269985A2
6016-EP2269987A1
6016-EP2269990A1
6016-EP2269991A2
6016-EP2269992A1
6016-EP2270002A1
6016-EP2270004A1
6016-EP2270010A1
6016-EP2270113A1
6016-EP2270505A1
6016-EP2272509A1
6016-EP2272517A1
6016-EP2272537A2
6016-EP2272813A2
6016-EP2272827A1
6016-EP2272828A1
6016-EP2272832A1
6016-EP2272845A2
6016-EP2272846A1
6016-EP2272849A1
6016-EP2272935A1
6016-EP2272972A1
6016-EP2272973A1
6016-EP2275105A1
6016-EP2275395A2
6016-EP2275401A1
6016-EP2275404A1
6016-EP2275409A1
6016-EP2275411A2
6016-EP2275412A1
6016-EP2275421A1
6016-EP2275469A1
6016-EP2277858A1
6016-EP2277872A1
6016-EP2277874A1
6016-EP2280000A1
6016-EP2280006A1
6016-EP2280009A1
6016-EP2280010A2
6016-EP2280014A2
6016-EP2281563A1
6016-EP2281815A1
6016-EP2281818A1
6016-EP2281819A1
6016-EP2284149A1
6016-EP2284150A2
6016-EP2284151A2
6016-EP2284152A2
6016-EP2284153A2
6016-EP2284155A2
6016-EP2284156A2
6016-EP2284157A1
6016-EP2284164A2
6016-EP2284920A1
6016-EP2287140A2
6016-EP2287148A2
6016-EP2287150A2
6016-EP2287165A2
6016-EP2287166A2
6016-EP2287167A1
6016-EP2287168A2
6016-EP2287940A1
6016-EP2289871A1
6016-EP2289876A1
6016-EP2289965A1
6016-EP2292586A2
6016-EP2292590A2
6016-EP2292592A1
6016-EP2292593A2
6016-EP2292595A1
6016-EP2292611A1
6016-EP2292619A1
6016-EP2292620A2
6016-EP2292630A1
6016-EP2295402A2
6016-EP2295406A1
6016-EP2295419A2
6016-EP2295426A1
6016-EP2295427A1
6016-EP2295432A1
6016-EP2295433A2
6016-EP2295439A1
6016-EP2298731A1
6016-EP2298732A1
6016-EP2298743A1
6016-EP2298749A1
6016-EP2298766A1
6016-EP2298767A1
6016-EP2298770A1
6016-EP2298772A1
6016-EP2298778A1
6016-EP2299509A1
6016-EP2299510A1
6016-EP2301536A1
6016-EP2301538A1
6016-EP2301912A2
6016-EP2301913A1
6016-EP2301914A1
6016-EP2301916A2
6016-EP2301918A1
6016-EP2301923A1
6016-EP2301936A1
6016-EP2302003A1
6016-EP2305219A1
6016-EP2305250A1
6016-EP2305637A2
6016-EP2305640A2
6016-EP2305642A2
6016-EP2305648A1
6016-EP2305651A1
6016-EP2305652A2
6016-EP2305657A2
6016-EP2305658A1
6016-EP2305659A1
6016-EP2305671A1
6016-EP2305672A1
6016-EP2305677A1
6016-EP2305688A1
6016-EP2305695A2
6016-EP2305696A2
6016-EP2305697A2
6016-EP2305698A2
6016-EP2305769A2
6016-EP2308510A1
6016-EP2308562A2
6016-EP2308812A2
6016-EP2308832A1
6016-EP2308833A2
6016-EP2308838A1
6016-EP2308848A1
6016-EP2308854A1
6016-EP2308863A1
6016-EP2308869A1
6016-EP2308874A1
6016-EP2308880A1
6016-EP2309584A1
6016-EP2311455A1
6016-EP2311796A1
6016-EP2311797A1
6016-EP2311798A1
6016-EP2311799A1
6016-EP2311811A1
6016-EP2311818A1
6016-EP2311825A1
6016-EP2311826A2
6016-EP2311842A2
6016-EP2314575A1
6016-EP2314582A1
6016-EP2314583A1
6016-EP2314585A1
6016-EP2314586A1
6016-EP2314587A1
6016-EP2314590A1
6016-EP2315303A1
6016-EP2315502A1
6016-EP2316452A1
6016-EP2316459A1
6016-EP2316470A2
6016-EP2316831A1
6016-EP2316832A1
6016-EP2316833A1
6016-EP2316905A1
6016-EP2316906A2
6016-EP2371811A2
6016-EP2371831A1
6016-EP2372017A1
6016-EP2372804A1
6016-EP2374454A1
6016-EP2378585A1
MolPort-000-158-628
37304-EP2295439A1
37304-EP2311802A1
37304-EP2311803A1
4-27-00-00960 (Beilstein Handbook Reference)
InChI=1/C3H3NS/c1-2-5-3-4-1/h1-3
IUPAC name1,3-thiazole
SMILESC1=CSC=N1
InchiInChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
FormulaC3H3NS
PubChem ID9256
Molweight85.12
LogP0.63
Atoms8
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationsulfur compounds thiazoles nitrogen containing compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno


2,4,5-trimethyl-3,4-dihydropyrazole

Compound Details

Synonymous names
UWCOGVAFZZBWAT-UHFFFAOYSA-N
AC1LBY9G
CTK6I3448
DTXSID10340666
1,3,4-Trimethyl-2-pyrazoline
2,4,5-trimethyl-3,4-dihydropyrazole
14044-41-8
2-Pyrazoline, 1,3,4-trimethyl-
1,3,4-Trimethyl-.DELTA.[2]-pyrazoline
1,3,4-Trimethyl-4,5-dihydro-1H-pyrazole #
IUPAC name2,4,5-trimethyl-3,4-dihydropyrazole
SMILESCC1CN(N=C1C)C
InchiInChI=1S/C6H12N2/c1-5-4-8(3)7-6(5)2/h5H,4H2,1-3H3
FormulaC6H12N2
PubChem ID566374
Molweight112.176
LogP0.47
Atoms20
Bonds20
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazolines nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS


Compound Details

Synonymous names
OWBAMKRGIUPCCJ-UHFFFAOYSA-N
AC1L8NDD
NSC254919
PL044398
LS-67668
NSC-254919
13131-19-6
1,4-Dihydro-2-methyl-1,4-ethenoisoquinolin-3(2H)-one
N-Methyl-1,4-dihydro-1,4-etheno-isoquinolin-3(2H)-one
1,4-Ethenoisoquinolin-3(2H)-one, 1,4-dihydro-2-methyl-
N-Methyl-9-aza-tricyclo[6.2.2.0(2,7)]dodec-2,4,6,11-tetraene-10-one
9-METHYL-9-AZATRICYCLO[6.2.2.0(2),?]DODECA-2(7),3,5,11-TETRAEN-10-ONE
IUPAC name
SMILESCN1C2C=CC(C1=O)C3=CC=CC=C23
InchiInChI=1S/C12H11NO/c1-13-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7,10-11H,1H3
FormulaC12H11NO
PubChem ID429398
Molweight185.226
LogP1.37
Atoms25
Bonds27
H-bond Acceptor1
H-bond Donor0
Chemical Classificationamides benzenoids isoquinolin nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Strain D13antibacterialsoil Malaysia and Tibet, China General Microbial culture center CGMCCXie et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Strain D13LBSPME-GC-MSno


7-methyl-1,8-naphthyridin-2-amine

Compound Details

Synonymous names
ZIFGWWCUONMOLI-UHFFFAOYSA-N
AMND
AC1LC4Y2
4934AD
CTK0E7392
BBL003691
STK895670
SCHEMBL2901701
FCH919566
AK118008
HE034265
W-4121
Ambcb4017230
DTXSID70344100
AJ-84975
AB0134438
MFCD06408360
ZINC32198129
ZX-AN011716
ZX-CM004772
ALBB-012928
AKOS005173872
I05-1472
J-009351
FT-0645252
3B1-001720
2-methyl-7-amino-1,8-naphthyridine
2-Amino-7-methyl-1,8-naphthyridine
7-methyl-1,8-naphthyridin-2-amine
MCULE-9955824237
1568-93-0
7-Methyl[1,8]naphthyridin-2-amine #
MolPort-000-165-135
1,8-Naphthyridine, 2-amino-7-methyl-
1,8-Naphthyridin-2-amine, 7-methyl-
IUPAC name7-methyl-1,8-naphthyridin-2-amine
SMILESCC1=NC2=C(C=C1)C=CC(=N2)N
InchiInChI=1S/C9H9N3/c1-6-2-3-7-4-5-8(10)12-9(7)11-6/h2-5H,1H3,(H2,10,11,12)
FormulaC9H9N3
PubChem ID594420
Molweight159.192
LogP1.14
Atoms21
Bonds22
H-bond Acceptor3
H-bond Donor1
Chemical Classificationamines pyridines naphthyridines nitrogen containing compounds heterocyclic compounds nitogen compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaHaemophilus Influenzaehumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaLegionella Pneumophilahumans, respiratory infectionsAbd El Qader et al. 2015
BacteriaMoraxella Catarrhalishumans, respiratory infectionsAbd El Qader et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
BacteriaHaemophilus Influenzaeblood culture mediumSPME-GC-MSno
BacteriaLegionella Pneumophilablood culture mediumSPME-GC-MSno
BacteriaMoraxella Catarrhalisblood culture mediumSPME-GC-MSno


2H-benzotriazole

Mass-Spectra

Compound Details

Synonymous names
Pseudoazimidobenzene
Azimidobenzene
Aziminobenzene
Benzisotriazole
benzotriazol
Benzotriazole
Benztriazole
indazolamine
azaindazole
QRUDEWIWKLJBPS-UHFFFAOYSA-N
Benzene azimide
Benzotriazole, analytical standard
BtaH
1H-Benzotriazole
2H-Benzotriazole
1H-Benzotriazol
Cobratec#99
0CT
3uzj
AC1Q4XBF
1 h-benzotriazole
1,2-Aminoazophenylene
1,2-Aminozophenylene
AC1L1O9Y
Benzotriazole (VAN)
Cobratec #99
Cobratec 35G
Cobratec 99
SCHEMBL8956
1,3-Benzotriazole
1,3-Triazaindene
CCRIS 78
KSC486M6D
1H-Benzotriazole (VAN8C
2,3-Diazaindole
ACMC-209ruz
CHEMBL84963
NSC3058
PubChem16004
1,2,-Aminozophenylene
B0094
BDBM36293
cobr atec #99
CTK1A4424
CTK3I6661
RP09726
RP19335
STR01561
86110UXM5Y
DSSTox_CID_147
HMS3091M10
HSDB 4143
ZINC332008
1H-1,3-Benzotriazole
BC227994
Benzotriazole, reagent grade, 97%
Cobratec No. 99
CS-D1407
DTXSID6020147
HE027222
HE073936
HE241860
HE330746
LS-1972
NSC-3058
PS-3644
SBB060070
STL281967
ZB010624
1,2,3-Benzotriazol
1,2,3-BENZOTRIAZOLE
1,2,3-Benztriazole
1,2,3-Triazaindene
CHEBI:75331
NCI-C03521
U-6233
UNII-86110UXM5Y
WLN: T56 BMNNJ
Z-2915
AB0008382
AJ-19511
AK-44446
AN-24306
ANW-40377
BP-21454
DSSTox_GSID_20147
KB-47717
SC-15698
ST2415491
TRA0094454
DSSTox_RID_75400
MFCD00005699
ZINC00332008
AI3-15984
Benzotriazole, ReagentPlus(R), 99%
DB-022595
RTR-029656
ST51046317
TR-029656
1,3-Triaza-1H-indene
AKOS000119181
AKOS025396849
S14-0924
W-100172
Z57127352
1,2,3-1h-benzotriazole
1H-1,2,3-Benzotriazole
BB 0243857
BRN 0112133
FT-0606217
FT-0698151
MLS002302971
SMR001252218
1,2,3-Benzotriazole(BTA)
95-14-7
Tox21_201501
Tox21_302934
273-02-9
Benzotriazole, Vetec(TM) reagent grade, 98%
F2190-0645
CAS-95-14-7
1,2,3-Triaza-1H-indene
1H-Benzotriazole, 99% 50g
MCULE-2848618742
NCGC00091322-01
NCGC00091322-02
NCGC00256574-01
NCGC00259052-01
AB00374479-06
EINECS 202-394-1
25377-81-5
27556-51-0
28880-01-5
70644-74-5
83202-91-9
94160-69-7
115773-98-3
116421-31-9
152206-50-3
197463-08-4
1H-Benzotriazole, >=98.0% (N)
3334-EP2270010A1
3334-EP2270113A1
3334-EP2272828A1
3334-EP2272935A1
3334-EP2280000A1
3334-EP2281563A1
3334-EP2281818A1
3334-EP2284920A1
3334-EP2289883A1
3334-EP2292586A2
3334-EP2292593A2
3334-EP2292597A1
3334-EP2292611A1
3334-EP2298753A1
3334-EP2301918A1
3334-EP2301921A1
3334-EP2301924A1
3334-EP2301926A1
3334-EP2305651A1
3334-EP2308562A2
3334-EP2308839A1
3334-EP2308840A1
3334-EP2308849A1
3334-EP2308850A1
3334-EP2308854A1
3334-EP2314575A1
3334-EP2315502A1
3334-EP2316459A1
3334-EP2371811A2
3334-EP2372804A1
3334-EP2377847A1
3334-EP2378585A1
MolPort-000-151-332
1334724-96-7
1H-Benzo[d][1,2,3]triazole
22608-EP2315502A1
2H-benzo[d][1,2,3]triazole
81449-EP2275411A2
81449-EP2305687A1
AC-907/34124039
4-26-00-00093 (Beilstein Handbook Reference)
InChI=1/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9
IUPAC name2H-benzotriazole
SMILESC1=CC2=NNN=C2C=C1
InchiInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
FormulaC6H5N3
PubChem ID7220
Molweight119.127
LogP1.26
Atoms14
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationbenzotriazoles triazoles benzenoids nitrogen containing compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for 1,2,3- benzotriazole is estimated as 3.2X10-7 atm-cu m/mole(SRC) derived from its vapor pressure, 0.04 mm Hg(1), and water solubility, 19,800 mg/l(1). This Henry's Law constant indicates that 1,2,3-benzotriazole is expected to be essentially nonvolatile from water surfaces(2). 1,2,3-Benzotriazole is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). The pKa of benzotriazole is 8.37(3), indicating that this compound will exist in the cation form in the environment. Volatilization from dry or moist soil surfaces is not expected to be an important fate process because the cation is not expected to volatilize.
Literature: (1) Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. Washington, DC: USEPA-560/ 2-77-001 (1977) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Soil Adsorption
The Koc of 1,2,3-benzotriazole is estimated as 145(SRC), using a log Kow of 1.44(1) and a regression-derived equation(2). According to a classification scheme(3), these estimated Koc values suggests that 1,2,3- benzotriazole is expected to have high mobility in soil. However, mobility of 1,2,3-benzotriazole will be affected by pH(2): the pKa of benzotriazole is 8.37(4), indicating that this compound will exist in the cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 18 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Serjeant EP Dempsey B; Ionisation constants of organic acids in aqueous solution; IUPAC Chemical Data Series, no 23. NY, NY; Pergamon Press p. 159 (1979)
Vapor Pressure
PressureReference
4.0X01-2 mm Hg @ 20 deg CDavis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. USEPA-560/2-77-001. Washington, DC: US EPA (1977)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillaceaeRhizosphereBlom et al., 2011
BacteriaBacillus Spp.n/aBlom et al., 2011
BacteriaBurkholderia Andropogonis LMG 2129n/aBlom et al., 2011
BacteriaBurkholderia Anthina LMG 20980n/aBlom et al., 2011
BacteriaBurkholderia Caryophylli LMG 2155n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222n/aBlom et al., 2011
BacteriaBurkholderia Cepacia LMG 1222 358RhizosphereBlom et al., 2011
BacteriaBurkholderia Fungorum LMG 16225n/aBlom et al., 2011
BacteriaBurkholderia Glumae LMG 2196n/aBlom et al., 2011
BacteriaBurkholderia Hospita LMG 20598n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 22485n/aBlom et al., 2011
BacteriaBurkholderia Lata LMG 6993n/aBlom et al., 2011
BacteriaBurkholderia Phenazinium LMG 2247n/aBlom et al., 2011
BacteriaBurkholderia Phenoliruptrix LMG 22037n/aBlom et al., 2011
BacteriaBurkholderia Phytofirmans LMG 22487n/aBlom et al., 2011
BacteriaBurkholderia Pyrrocinia LMG 21822n/aBlom et al., 2011
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaBurkholderia Terricola LMG 20594n/aBlom et al., 2011
BacteriaBurkholderia Thailandensis LMG 20219n/aBlom et al., 2011
BacteriaBurkholderia Xenovorans LMG 21463n/aBlom et al., 2011
BacteriaChromobacterium Violaceum CV0n/aBlom et al., 2011
BacteriaPseudomonas Aeruginosa PUPa3n/aBlom et al., 2011
BacteriaPseudomonas Fluorescens WCS 417rn/aBlom et al., 2011
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Marcescens MG1n/aBlom et al., 2011
BacteriaSerratia Plymuthica HRO-C48n/aBlom et al., 2011
BacteriaSerratia Plymuthica IC14n/aBlom et al., 2011
BacteriaSerratia Proteamaculans B5an/aBlom et al., 2011
BacteriaStenotrophomonas Rhizophilla Ep10-p69n/aBlom et al., 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillaceaeLB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBacillus Spp.LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Andropogonis LMG 2129LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Anthina LMG 20980MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Caryophylli LMG 2155MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Cepacia LMG 1222 358LB and MR-VPHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)Yes
BacteriaBurkholderia Fungorum LMG 16225LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Glumae LMG 2196LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Hospita LMG 20598MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 22485LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Lata LMG 6993MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenazinium LMG 2247LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phenoliruptrix LMG 22037LB and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Phytofirmans LMG 22487LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Pyrrocinia LMG 21822MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Sacchari LMG 19450LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Terricola LMG 20594LB and MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Thailandensis LMG 20219LB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaBurkholderia Xenovorans LMG 21463LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaChromobacterium Violaceum CV0LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Aeruginosa PUPa3MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Fluorescens WCS 417rLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaPseudomonas Putida ISOfMR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Marcescens MG1LB, MR-VP and AngleHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica HRO-C48LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Plymuthica IC14LB and MR-VP Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Proteamaculans B5aLBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaStenotrophomonas Rhizophilla Ep10-p69LBHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)


1-ethylimidazole

Mass-Spectra

Compound Details

Synonymous names
IWDFHWZHHOSSGR-UHFFFAOYSA-N
N-Ethylimidazole
1-Ethylimidazole
1-ethyl imidazole
AC1L31JM
AC1Q4X5X
PubChem7605
ACMC-1BJP6
KSC377C7R
CHEMBL13911
E0132
Y5531
CTK2H7178
1-Ethyl-1H-imidazole
ACT08635
RL04717
PS-9345
AN-8942
MP-2193
AC-7525
SBB045396
Imidazole, 1-ethyl-
HE000139
ZINC8294979
1-Ethyl-1H-imidazole #
DTXSID10221209
ST2408763
KB-47383
BR-47598
SC-06451
ANW-14085
AK-47598
ZINC08294979
MFCD00055389
TR-023413
ST45136380
DB-055475
RTR-023413
AKOS000274662
W-104539
I14-6177
I14-6176
I14-0674
FT-0636356
1H-Imidazole, 1-ethyl-
FT-0655102
Z286789018
7098-07-9
MCULE-1925854308
EINECS 230-403-9
1-Ethylimidazole, 95% 100g
MolPort-001-761-090
1-Ethylimidazole, produced by BASF, >=95.0% (HPLC)
InChI=1/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H
IUPAC name1-ethylimidazole
SMILESCCN1C=CN=C1
InchiInChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3
FormulaC5H8N2
PubChem ID81540
Molweight96.133
LogP0.44
Atoms15
Bonds15
H-bond Acceptor1
H-bond Donor0
Chemical Classificationimidazoles nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Pumilus (BSH-4)n/aWei-wei et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Pumilus (BSH-4)n/an/a


1H-pyrrole

Mass-Spectra

Compound Details

Synonymous names
Divinyleneimine
Divinylenimine
Monopyrrole
polypyrrole
KAESVJOAVNADME-UHFFFAOYSA-N
Pyrroles
Imidole
PYROLLE
Pyrrol
PYRROLE
Azole
Pyrrole, analytical standard
1H-Pyrrole
AC1L1Q3I
AC1Q4W0S
Pyrrole, Extra Pure
1H-Pyrrole, homopolymer
1-H-pyrrole
KSC176A1D
S069
CHEMBL16225
PubChem16729
WLN: T5MJ
1H-Pyrrole, potassium salt
86S1ZD6L2C
CTK0H6011
HSDB 119
P0574
QSPL 001
NSC62777
NSC72470
RP18279
STR00296
C19907
CCRIS 2933
UNII-86S1ZD6L2C
BBL011520
DTXSID5021910
HE027302
HE087158
HE294990
HE325913
HE333615
STL146636
1H-pyrrol-1-yl
A802120
CHEBI:19203
DSSTox_CID_1910
ZINC1691362
1-Aza-2,4-cyclopentadiene
AN-42975
ANW-16117
BP-21154
DSSTox_GSID_21910
NSC 62777
NSC-72470
SC-16214
TRA0015148
ACMC-209953
BB_SC-7205
MFCD00005216
Pyrrole, reagent grade, 98%
ZINC01691362
AI3-18817
DB-003771
LS-136523
RTR-002106
TR-002106
AKOS000120094
Epitope ID:136031
Q-100054
S05-0168
FEMA No. 3386
FT-0659051
AZ0001-0072
Tox21_303910
109-97-7
F2190-0643
Pyrrole, 98% 50g
Z1245735179
Pyrrole, >=98%, FCC, FG
MCULE-7417495535
NCGC00357161-01
CAS-109-97-7
EINECS 203-724-7
EINECS 240-327-8
21995-14-2
30604-81-0
45361-50-0
5727-EP0930075A1
5727-EP2269978A2
5727-EP2269985A2
5727-EP2269990A1
5727-EP2269991A2
5727-EP2270002A1
5727-EP2270006A1
5727-EP2270010A1
5727-EP2270113A1
5727-EP2270505A1
5727-EP2272509A1
5727-EP2272510A1
5727-EP2272517A1
5727-EP2272537A2
5727-EP2272813A2
5727-EP2272827A1
5727-EP2272828A1
5727-EP2272832A1
5727-EP2272935A1
5727-EP2272972A1
5727-EP2272973A1
5727-EP2275102A1
5727-EP2275395A2
5727-EP2275401A1
5727-EP2275404A1
5727-EP2275409A1
5727-EP2275411A2
5727-EP2275412A1
5727-EP2275422A1
5727-EP2277858A1
5727-EP2277872A1
5727-EP2277874A1
5727-EP2280000A1
5727-EP2280005A1
5727-EP2280009A1
5727-EP2280011A1
5727-EP2281563A1
5727-EP2281815A1
5727-EP2281818A1
5727-EP2281819A1
5727-EP2281822A1
5727-EP2281824A1
5727-EP2283006A1
5727-EP2283007A2
5727-EP2283008A2
5727-EP2283898A1
5727-EP2284149A1
5727-EP2284150A2
5727-EP2284151A2
5727-EP2284152A2
5727-EP2284153A2
5727-EP2284154A1
5727-EP2284155A2
5727-EP2284156A2
5727-EP2284157A1
5727-EP2284158A1
5727-EP2284160A1
5727-EP2284164A2
5727-EP2284920A1
5727-EP2287140A2
5727-EP2287148A2
5727-EP2287150A2
5727-EP2287165A2
5727-EP2287166A2
5727-EP2287167A1
5727-EP2289871A1
5727-EP2289884A1
5727-EP2289894A2
5727-EP2292586A2
5727-EP2292590A2
5727-EP2292592A1
5727-EP2292593A2
5727-EP2292604A2
5727-EP2292606A1
5727-EP2292611A1
5727-EP2292613A1
5727-EP2292619A1
5727-EP2292620A2
5727-EP2292621A1
5727-EP2292630A1
5727-EP2295402A2
5727-EP2295406A1
5727-EP2295411A1
5727-EP2295419A2
5727-EP2295426A1
5727-EP2295427A1
5727-EP2295428A2
5727-EP2295429A1
5727-EP2295432A1
5727-EP2295433A2
5727-EP2295435A1
5727-EP2295439A1
5727-EP2295503A1
5727-EP2298731A1
5727-EP2298732A1
5727-EP2298743A1
5727-EP2298755A1
5727-EP2298766A1
5727-EP2298767A1
5727-EP2298770A1
5727-EP2298772A1
5727-EP2298774A1
5727-EP2298776A1
5727-EP2298778A1
5727-EP2301534A1
5727-EP2301536A1
5727-EP2301538A1
5727-EP2301912A2
5727-EP2301913A1
5727-EP2301914A1
5727-EP2301916A2
5727-EP2301918A1
5727-EP2301921A1
5727-EP2301926A1
5727-EP2301937A1
5727-EP2305219A1
5727-EP2305250A1
5727-EP2305637A2
5727-EP2305640A2
5727-EP2305643A1
5727-EP2305648A1
5727-EP2305651A1
5727-EP2305652A2
5727-EP2305657A2
5727-EP2305659A1
5727-EP2305669A1
5727-EP2305695A2
5727-EP2305696A2
5727-EP2305697A2
5727-EP2305698A2
5727-EP2308510A1
5727-EP2308562A2
5727-EP2308812A2
5727-EP2308832A1
5727-EP2308833A2
5727-EP2308838A1
5727-EP2308848A1
5727-EP2308849A1
5727-EP2308850A1
5727-EP2308854A1
5727-EP2308863A1
5727-EP2308867A2
5727-EP2308870A2
5727-EP2308880A1
5727-EP2308926A1
5727-EP2309564A1
5727-EP2311451A1
5727-EP2311455A1
5727-EP2311494A1
5727-EP2311796A1
5727-EP2311797A1
5727-EP2311798A1
5727-EP2311799A1
5727-EP2311815A1
5727-EP2311818A1
5727-EP2311823A1
5727-EP2311825A1
5727-EP2311842A2
5727-EP2314558A1
5727-EP2314575A1
5727-EP2314582A1
5727-EP2314583A1
5727-EP2314587A1
5727-EP2315303A1
5727-EP2316450A1
5727-EP2316452A1
5727-EP2316459A1
5727-EP2316470A2
5727-EP2316831A1
5727-EP2316832A1
5727-EP2316833A1
5727-EP2316905A1
5727-EP2316906A2
5727-EP2371811A2
5727-EP2371831A1
5727-EP2372017A1
5727-EP2372804A1
5727-EP2378585A1
5997-EP0930075A1
5997-EP2295428A2
5997-EP2308848A1
5997-EP2316452A1
5997-EP2374792A1
MolPort-001-766-665
1201695-24-0
10245-EP2270010A1
10245-EP2272510A1
10245-EP2274983A1
10245-EP2281816A1
10245-EP2292593A2
10245-EP2295432A1
10245-EP2299785A1
10245-EP2305033A1
10245-EP2306788A1
10245-EP2306789A1
10245-EP2308869A1
10245-EP2314582A1
10245-EP2316452A1
10245-EP2377847A1
88513-EP2298076A1
88513-EP2298077A1
88513-EP2301353A1
88513-EP2305031A1
88513-EP2305034A1
88513-EP2305035A1
96735-EP2305643A1
InChI=1/C4H5N/c1-2-4-5-3-1/h1-5
IUPAC name1H-pyrrole
SMILESC1=CNC=C1
InchiInChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
FormulaC4H5N
PubChem ID8027
Molweight67.091
LogP1.05
Atoms10
Bonds10
H-bond Acceptor0
H-bond Donor1
Chemical Classificationpyrrole pyrroles nitrogen containing compounds nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
129.7 deg CLide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-304
Volatilization
The Henry's Law constant for pyrrole is 1.8X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that pyrrole 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 approximately 42 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 approximately 368 hours(SRC). Pyrrole's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of pyrrole from dry soil surfaces may exist(SRC) based upon a vapor pressure of 8.35 mm Hg(3).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 922-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY,NY: Hemisphere Pub Corp 5 Vol (1987)
Soil Adsorption
The Koc of pyrrole is estimated as approximately 61(SRC), using a log Kow of 0.75(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that pyrrole is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, And Steric Constants. ACS Prof Ref Book. Washington,DC: Amer Chem Soc p. 8 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
8.35 mm Hg @ 25 dec CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
FungiPleurotus CystidiosusnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo


Compound Details

Synonymous names
Pyrazinemethanol, 3-methoxy-a,a-dimethyl-
2-Pyrazinemethanol, 3-methoxy-alpha,alpha-dimethyl-
2-(1-Hydroxy-1-methylethyl)-3-methoxypyrazine
38346-80-4
2-(3-methoxypyrazin-2-yl)propan-2-ol
IUPAC name
SMILES
Inchi
Formula
PubChem ID91666000
Molweight168.196
LogP0.29
Atoms24
Bonds24
H-bond Acceptor4
H-bond Donor1
Chemical Classificationpyrazines alcohols ethers nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatus Cm C2n/aDickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C5n/aDickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a


Compound Details

Synonymous names
SCHEMBL16432135
2-(1-Hydroxy-1-methylpropyl)-3-methoxypyrazine
2-(3-methoxypyrazin-2-yl)butan-2-ol
IUPAC name
SMILES
Inchi
Formula
PubChem ID101731875
Molweight182.223
LogP0.81
Atoms27
Bonds27
H-bond Acceptor4
H-bond Donor1
Chemical Classificationpyrazines alcohols ethers nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a


1-(3-methoxypyrazin-2-yl)-2-methylpropan-1-ol

Compound Details

Synonymous names
RZXMLQNGLFUMLB-UHFFFAOYSA-N
AC1LBQEK
SCHEMBL16432061
2-(1-Hydroxy-2-methylpropyl)-3-methoxypyrazine
1-(3-Methoxy-2-pyrazinyl)-2-methyl-1-propanol
1-(3-methoxypyrazin-2-yl)-2-methylpropan-1-ol
IUPAC name1-(3-methoxypyrazin-2-yl)-2-methylpropan-1-ol
SMILESCC(C)C(C1=NC=CN=C1OC)O
InchiInChI=1S/C9H14N2O2/c1-6(2)8(12)7-9(13-3)11-5-4-10-7/h4-6,8,12H,1-3H3
FormulaC9H14N2O2
PubChem ID587218
Molweight182.223
LogP0.75
Atoms27
Bonds27
H-bond Acceptor4
H-bond Donor1
Chemical ClassificationPyrazines Ethers Alcohols nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaChondromyces Crocatusn/an/a


2-propan-2-yl-5-prop-1-en-2-ylpyrazine

Compound Details

Synonymous names
RVKVUYGBDYOOJD-UHFFFAOYSA-
RVKVUYGBDYOOJD-UHFFFAOYSA-N
2-Isopropenyl-5-isopropylpyrazine
2-(methylethenyl)5(methylethyl)pyrazine
HE381700
SCHEMBL16432992
ZINC39103797
KB-280840
704909-07-9
2-(1-Methylethenyl)-5-(1-methylethyl)pyrazine
PYRAZINE,2-(1-METHYLVINYL)-5-(ISOPROPYL)-
InChI=1/C10H14N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8H,1H2,2-4H3
IUPAC name2-propan-2-yl-5-prop-1-en-2-ylpyrazine
SMILESCC(C)C1=NC=C(N=C1)C(=C)C
InchiInChI=1S/C10H14N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8H,1H2,2-4H3
FormulaC10H14N2
PubChem ID11528402
Molweight162.236
LogP2.33
Atoms26
Bonds26
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines alkenes nitrogen containing compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatusn/aDickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C2n/aDickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a


2,5-dimethyl-3-(2-methylbutyl)pyrazine

Compound Details

Synonymous names
ARMKFUTVMIEDJN-UHFFFAOYSA-N
AC1LB9H3
CTK5D6633
AK458598
HE153632
SCHEMBL9207027
DTXSID50342124
KB-225957
AKOS006374098
2,5-Dimethyl-3-(2-methylbutyl)pyrazine
72668-36-1
Pyrazine,2,5-dimethyl-3-(2-methylbutyl)-
IUPAC name2,5-dimethyl-3-(2-methylbutyl)pyrazine
SMILESCCC(C)CC1=NC(=CN=C1C)C
InchiInChI=1S/C11H18N2/c1-5-8(2)6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3
FormulaC11H18N2
PubChem ID578818
Molweight178.279
LogP1.81
Atoms31
Bonds31
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationPyrazines nitrogen containing compounds nitrogen compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaSulfitobacter Sp.n/aSchulz and Dickschat, 2007
BacteriaSulfitobacter Pontiacus BIO-007n/aDickschat et al., 2005_6
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaSulfitobacter Sp.n/an/a
BacteriaSulfitobacter Pontiacus BIO-007n/an/a