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

Microorganism:

Yes

IUPAC name

2-propan-2-ylpyrazine

SMILES

CC(C)C1=NC=CN=C1

Inchi

InChI=1S/C7H10N2/c1-6(2)7-5-8-3-4-9-7/h3-6H,1-2H3

Formula

C₇H₁₀N₂

PubChem ID

34590

Molweight

122.171

LogP

0.91

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines nitrogen containing compounds nitrogen compounds heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 159196

MS-MS Spectrum 159197

MS-MS Spectrum 50506

MS-MS Spectrum 159195

MS-MS Spectrum 50505

MS-MS Spectrum 50507

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Paenibacillus Polymyxa Sb3-1		collection TU Graz	Rybakova et al. 2017
Bacteria	Chondromyces Crocatus	n/a		Schulz and Dickschat, 2007
Bacteria	Paenibacillus Polymyxa	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Paenibacillus Polymyxa Sb3-1		GC-MS / SPME	no
Bacteria	Chondromyces Crocatus	n/a	n/a
Bacteria	Paenibacillus Polymyxa	n/a	n/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

Microorganism:

Yes

IUPAC name

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

SMILES

CCC(C)C1=NC=CN=C1OC

Inchi

InChI=1S/C9H14N2O/c1-4-7(2)8-9(12-3)11-6-5-10-8/h5-7H,4H2,1-3H3/t7-/m0/s1

Formula

C₉H₁₄N₂O

PubChem ID

6951559

Molweight

166.224

LogP

1.79

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines Ethers nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Halomonas Venusta	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Halomonas Venusta	n/a	n/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

Microorganism:

Yes

IUPAC name

O-(2-methylpropyl)hydroxylamine

SMILES

CC(C)CON

Inchi

InChI=1S/C4H11NO/c1-4(2)3-6-5/h4H,3,5H2,1-2H3

Formula

C₄H₁₁NO

PubChem ID

536422

Molweight

89.138

LogP

0.88

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Amines nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Ralstonia Solanacearum	na	na	Spraker et al., 2014
Fungi	Aspergillus Flavus	na	na	Spraker et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Ralstonia Solanacearum	Casamino Acid Peptone Glucose agar	SPME-GC/MS	No
Fungi	Aspergillus Flavus	glucose minimal medium	SPME-GC/MS	No

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

Microorganism:

Yes

IUPAC name

1-pyridin-2-ylethanone

SMILES

CC(=O)C1=CC=CC=N1

Inchi

InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3

Formula

C₇H₇NO

PubChem ID

14286

Molweight

121.139

LogP

0.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyridine Ketones Pyridins nitrogen containing compounds pyridines

mVOC Specific Details

MS-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Enterobacter Agglomerans	n/a		Schulz and Dickschat, 2007
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Enterobacter Agglomerans	n/a	n/a
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No

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)

Microorganism:

Yes

IUPAC name

1-imidazol-1-ylethanone

SMILES

CC(=O)N1C=CN=C1

Inchi

InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3

Formula

C₅H₆N₂O

PubChem ID

17174

Molweight

110.116

LogP

-0.83

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Diazoles imidazoles ketones nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No

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))

Microorganism:

Yes

IUPAC name

butan-1-amine

SMILES

CCCCN

Inchi

InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3

Formula

CH₃(CH₂)₃NH₂

PubChem ID

8007

Molweight

73.139

LogP

0.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Amines 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

Pressure	Reference
92.9 mm Hg at 25 deg C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 226828

1D-NMR-Links

1D NMR Spectrum 3788

1D NMR Spectrum 4047

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Alcaligenes Faecalis	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007
Bacteria	Arthrobacter Nitroguajacolius	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007
Bacteria	Bacillus Spp.	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007
Bacteria	Lysobacter Gummosus	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007
Bacteria	Sporosarcina Ginsengisoli	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007
Bacteria	Stenotrophomonas Maltophilia	Inhibition of Mycelium growth of Paecilomyces lilacinus and Pochonia chlamydosporia.	Zou et al., 2007

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Alcaligenes Faecalis	n/a	n/a
Bacteria	Arthrobacter Nitroguajacolius	n/a	n/a
Bacteria	Bacillus Spp.	n/a	n/a
Bacteria	Lysobacter Gummosus	n/a	n/a
Bacteria	Sporosarcina Ginsengisoli	n/a	n/a
Bacteria	Stenotrophomonas Maltophilia	n/a	n/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

Microorganism:

Yes

IUPAC name

1-isothiocyanatobutane

SMILES

CCCCN=C=S

Inchi

InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

Formula

C₅H₉NS

PubChem ID

11613

Molweight

115.19

LogP

2.39

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Isothiocyanates sulfur compounds nitrogen containing compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 48610

MS-MS Spectrum 143204

MS-MS Spectrum 143203

MS-MS Spectrum 48611

MS-MS Spectrum 143202

MS-MS Spectrum 48609

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Borchii		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Borchii			Yes

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

Microorganism:

Yes

IUPAC name

1,2-benzothiazol-3-one

SMILES

C1=CC=C2C(=C1)C(=O)NS2

Inchi

InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

Formula

C₇H₅NOS

PubChem ID

17520

Molweight

151.18

LogP

1.36

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds benzenoids lactames thiazoles isothiazoles ketones nitrogen containing compounds

mVOC Specific Details

Boiling Point

Degree	Reference
327.6 deg C	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

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

Pressure	Reference
2.78X10-6 mm Hg at 25 deg C	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

MS-Links

1D-NMR-Links

1D NMR Spectrum 3014 - JEOL 100.40 MHz 13C NMR

1D NMR Spectrum 2310 - JEOL 400 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens FZB42		Agriculture University of Nanjing, China	Tahir et al. 2017
Bacteria	Bacillus Artrophaeus LSSC22		Agriculture University of Nanjing, China	Tahir et al. 2030

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens FZB42	LB	SPME-GC-MS	no
Bacteria	Bacillus Artrophaeus LSSC22	LB	SPME-GC-MS	no

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

Microorganism:

Yes

IUPAC name

1,3-thiazole

SMILES

C1=CSC=N1

Inchi

InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H

Formula

C₃H₃NS

PubChem ID

9256

Molweight

85.12

LogP

0.63

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds thiazoles nitrogen containing compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 237821

MS-MS Spectrum 166807

MS-MS Spectrum 166808

MS-MS Spectrum 101235

MS-MS Spectrum 101237

MS-MS Spectrum 101236

MS-MS Spectrum 166806

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no

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 #

Microorganism:

Yes

IUPAC name

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

SMILES

CC1CN(N=C1C)C

Inchi

InChI=1S/C6H12N2/c1-5-4-8(3)7-6(5)2/h5H,4H2,1-3H3

Formula

C₆H₁₂N₂

PubChem ID

566374

Molweight

112.176

LogP

0.47

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazolines nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Aestivum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	Headspace 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

Microorganism:

Yes

IUPAC name

SMILES

CN1C2C=CC(C1=O)C3=CC=CC=C23

Inchi

InChI=1S/C12H11NO/c1-13-11-7-6-10(12(13)14)8-4-2-3-5-9(8)11/h2-7,10-11H,1H3

Formula

C₁₂H₁₁NO

PubChem ID

429398

Molweight

185.226

LogP

1.37

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amides benzenoids isoquinolin nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Strain D13	antibacterial	soil Malaysia and Tibet, China General Microbial culture center CGMCC	Xie et al. 2016

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Strain D13	LB	SPME-GC-MS	no

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-

Microorganism:

Yes

IUPAC name

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

SMILES

CC1=NC2=C(C=C1)C=CC(=N2)N

Inchi

InChI=1S/C9H9N3/c1-6-2-3-7-4-5-8(10)12-9(7)11-6/h2-5H,1H3,(H2,10,11,12)

Formula

C₉H₉N₃

PubChem ID

594420

Molweight

159.192

LogP

1.14

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amines pyridines naphthyridines nitrogen containing compounds heterocyclic compounds nitogen compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Moraxella Catarrhalis	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Moraxella Catarrhalis	blood culture	SPME/GC-MS	No
Bacteria	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no

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

Microorganism:

Yes

IUPAC name

2H-benzotriazole

SMILES

C1=CC2=NNN=C2C=C1

Inchi

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

Formula

C₆H₅N₃

PubChem ID

7220

Molweight

119.127

LogP

1.26

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzotriazoles 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

Pressure	Reference
4.0X01-2 mm Hg @ 20 deg C	Davis LN et al; Investigation of selected potential environmental contaminants: benzotriazoles. USEPA-560/2-77-001. Washington, DC: US EPA (1977)

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillaceae		Rhizosphere	Blom et al., 2011
Bacteria	Bacillus Spp.	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa PUPa3	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillaceae	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Bacillus Spp.	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa PUPa3	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Putida ISOf	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans B5a	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB	Headspace 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

Microorganism:

Yes

IUPAC name

1-ethylimidazole

SMILES

CCN1C=CN=C1

Inchi

InChI=1S/C5H8N2/c1-2-7-4-3-6-5-7/h3-5H,2H2,1H3

Formula

C₅H₈N₂

PubChem ID

81540

Molweight

96.133

LogP

0.44

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

imidazoles nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Pumilus (BSH-4)	n/a		Wei-wei et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Pumilus (BSH-4)	n/a	n/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

Microorganism:

Yes

IUPAC name

1H-pyrrole

SMILES

C1=CNC=C1

Inchi

InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

Formula

C₄H₅N

PubChem ID

8027

Molweight

67.091

LogP

1.05

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

pyrrole pyrroles nitrogen containing compounds nitrogen compounds

mVOC Specific Details

Boiling Point

Degree	Reference
129.7 deg C	Lide, 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

Pressure	Reference
8.35 mm Hg @ 25 dec C	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 18866

MS-MS Spectrum 227009

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Serratia Plymuthica PRI-2C	na	maize rhizosphere, Netherlands	Garbeva et al., 2014
Fungi	Pleurotus Cystidiosus	na	na	Usami et al., 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Collimonas Fungivorans Ter331		Headspace trapping/GC-MS
Bacteria	Serratia Plymuthica PRI-2C	sand containing artificial root exudates	GC/MS	No
Fungi	Pleurotus Cystidiosus	na	GC/MS, GC-O, AEDA	No

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

Microorganism:

Yes

IUPAC name

SMILES

Inchi

Formula

PubChem ID

91666000

Molweight

168.196

LogP

0.29

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

pyrazines alcohols ethers nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Chondromyces Crocatus Cm C2	n/a	Dickschat et al., 2005_6
Bacteria	Chondromyces Crocatus Cm C5	n/a	Dickschat et al., 2005_6
Bacteria	Chondromyces Crocatus Cm C2	n/a	Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a	Schulz et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a

Compound Details

Synonymous names

SCHEMBL16432135

2-(1-Hydroxy-1-methylpropyl)-3-methoxypyrazine

2-(3-methoxypyrazin-2-yl)butan-2-ol

Microorganism:

Yes

IUPAC name

SMILES

Inchi

Formula

PubChem ID

101731875

Molweight

182.223

LogP

0.81

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

pyrazines alcohols ethers nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Chondromyces Crocatus Cm C2	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/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

Microorganism:

Yes

IUPAC name

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

SMILES

CC(C)C(C1=NC=CN=C1OC)O

Inchi

InChI=1S/C9H14N2O2/c1-6(2)8(12)7-9(13-3)11-5-4-10-7/h4-6,8,12H,1-3H3

Formula

C₉H₁₄N₂O₂

PubChem ID

587218

Molweight

182.223

LogP

0.75

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines Ethers Alcohols nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Chondromyces Crocatus Cm C5	n/a		Schulz et al., 2004
Bacteria	Chondromyces Crocatus	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Chondromyces Crocatus	n/a	n/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

Microorganism:

Yes

IUPAC name

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

SMILES

CC(C)C1=NC=C(N=C1)C(=C)C

Inchi

InChI=1S/C10H14N2/c1-7(2)9-5-12-10(6-11-9)8(3)4/h5-6,8H,1H2,2-4H3

Formula

C₁₀H₁₄N₂

PubChem ID

11528402

Molweight

162.236

LogP

2.33

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines alkenes nitrogen containing compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Chondromyces Crocatus	n/a	Dickschat et al., 2005_6
Bacteria	Chondromyces Crocatus Cm C2	n/a	Dickschat et al., 2005_6
Bacteria	Chondromyces Crocatus Cm C5	n/a	Schulz et al., 2004
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	Dickschat et al., 2007
Bacteria	Chondromyces Crocatus	n/a	Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Chondromyces Crocatus	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C2	n/a	n/a
Bacteria	Chondromyces Crocatus Cm C5	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/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)-

Microorganism:

Yes

IUPAC name

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

SMILES

CCC(C)CC1=NC(=CN=C1C)C

Inchi

InChI=1S/C11H18N2/c1-5-8(2)6-11-10(4)12-7-9(3)13-11/h7-8H,5-6H2,1-4H3

Formula

C₁₁H₁₈N₂

PubChem ID

578818

Molweight

178.279

LogP

1.81

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines nitrogen containing compounds nitrogen compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Sulfitobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Sulfitobacter Pontiacus BIO-007	n/a		Dickschat et al., 2005_6

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Sulfitobacter Sp.	n/a	n/a
Bacteria	Sulfitobacter Pontiacus BIO-007	n/a	n/a

Results for: chemical Classification: nitrogen containing compounds

2-propan-2-ylpyrazine

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

O-(2-methylpropyl)hydroxylamine

Compound Details

mVOC Specific Details

1-pyridin-2-ylethanone

Compound Details

mVOC Specific Details

1-imidazol-1-ylethanone

Compound Details

mVOC Specific Details

Butan-1-amine

Compound Details

mVOC Specific Details

1-isothiocyanatobutane

Compound Details

mVOC Specific Details

1,2-benzothiazol-3-one

Compound Details

mVOC Specific Details

1,3-thiazole

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

2H-benzotriazole

Compound Details

mVOC Specific Details

1-ethylimidazole

Compound Details

mVOC Specific Details

1H-pyrrole

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

Results for:
chemical Classification: nitrogen containing compounds