Results for:
chemical Classification: heterocyclic compounds

6-heptylpyran-2-one

Compound Details

Synonymous names

SCHEMBL11774947

6-Heptyl-2H-pyran-2-one

IUPAC name

6-heptylpyran-2-one

SMILES

CCCCCCCC1=CC=CC(=O)O1

Inchi

InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,9-10H,2-6,8H2,1H3

Formula

C₁₂H₁₈O₂

PubChem ID

12271150

Molweight

194.274

LogP

3.69

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones esters heterocyclic compounds pyrones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi				Simon et al. 1988

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi				no

2-methyl-6-propan-2-ylpyrazine

Compound Details

Synonymous names

QSLRSJBWLFFNIS-UHFFFAOYSA-N

2-Isopropyl-6-methylpyrazine

2-METHYL-6-ISOPROPYLPYRAZINE

CTK0J4806

HE094565

SCHEMBL1162069

DTXSID60566970

AKOS006370976

2-Methyl-6-(propan-2-yl)pyrazine

24541-74-0

Pyrazine, 2-methyl-6-(1-methylethyl)-

IUPAC name

2-methyl-6-propan-2-ylpyrazine

SMILES

CC1=CN=CC(=N1)C(C)C

Inchi

InChI=1S/C8H12N2/c1-6(2)8-5-9-4-7(3)10-8/h4-6H,1-3H3

Formula

C₈H₁₂N₂

PubChem ID

15014537

Molweight

136.198

LogP

1.04

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Pyrazines nitrogen compounds heterocyclic compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Chondromyces Crocatus Cm C5	n/a	Schulz et al., 2004
Bacteria	Chondromyces Crocatus	n/a	Schulz and Dickschat, 2007
Bacteria	Paenibacillus Polymyxa	n/a	Schulz and Dickschat, 2007
Bacteria	Chondromyces Crocatus Cm C5	n/a	Dickschat et al., 2005_6

Method

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

6-pentylpyran-2-one

Mass-Spectra

Compound Details

Synonymous names

MAUFTTLGOUBZNA-UHFFFAOYSA-N

8JTW8HL4PJ

AC1L1QN3

UNII-8JTW8HL4PJ

6-PENTYL-ALPHA-PYRONE

6 Amyl Alpha Pyrone

6-Amyl-alpha-pyrone

CTK6D7223

6-n-pentyl-alpha-pyrone

ACMC-209gy8

6-pentylpyran-2-one

6-Amyl-A-pyrone

OR28306

SCHEMBL968257

CHEMBL503899

6-Pentyl-2-pyrone

NSC721361

DTXSID0047589

6-Amyl-2-pyrone

CA-1136

SBB008445

AK307138

HE009631

FR-2070

CHEBI:66729

ZINC1663619

ANW-26238

6-pentyl-pyran-2-one

KB-45893

CJ-26861

DSSTox_GSID_47589

MFCD00047551

ZINC01663619

ZX-AT021943

DSSTox_RID_82436

DSSTox_CID_27589

2-Pyrone, 6-pentyl

C-50264

6-Pentyl-.alpha.-pyrone

TR-012343

ST50828007

6-Amyl-.alpha.-pyrone

NSC-721361

AKOS015839660

FEMA No. 3696

FT-0620947

TRA-0189859

5-Hydroxy-2,4-decadienoic acid delta-lactone

5-hydroxy-2,4-decadienoic acid gamma-lactone

.alpha.-Pyrone, 6-pentyl

6-N-Amyl .alpha.-pyrone

I14-85605

NCI60_041518

Tox21_302570

6-Pentyl-2H-pyran-2-one

Pyran-2-one, 6-pentyl-

NCGC00256764-01

MCULE-5618749422

EINECS 248-552-3

6-Amyl-alpha-pyrone, >=96%, FG

27593-23-3

2H-Pyran-2-one, 6-pentyl-

CAS-27593-23-3

IUPAC name

6-pentylpyran-2-one

SMILES

CCCCCC1=CC=CC(=O)O1

Inchi

InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3

Formula

C₁₀H₁₄O₂

PubChem ID

33960

Molweight

166.22

LogP

2.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones heterocyclic compounds esters pyrones

mVOC Specific Details

MS-Links

MS-MS Spectrum 156069

MS-MS Spectrum 156070

MS-MS Spectrum 156071

MS-MS Spectrum 92451

MS-MS Spectrum 92453

MS-MS Spectrum 92452

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Trichoderma Atroviride ATCC 74058	n/a		Stoppacher et al., 2010
Fungi	Trichoderma Reesei	n/a		Crutcher et al., 2013
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Aspergillus Sp.			Kikuchi et al 1974
Fungi	Fistulina Hepatica			Wu et al. 2005
Fungi	Fusarium Solani			Nago et al. 1993
Fungi	Gleosporium Sp.			Schaible et al. 2015
Fungi	Trichoderma Spp			Dickschat 2017
Fungi	Trichoderma Viridae			Collinsand Halim 1972
Fungi	Trichoderma Asperellum IsmT5		rhizosphere of maize cultivated in Ismailia,Egypt	Kottb et al. 2015
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Trichoderma Atroviride ATCC 74058	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Aspergillus Sp.			no
Fungi	Fistulina Hepatica			no
Fungi	Fusarium Solani			no
Fungi	Gleosporium Sp.			no
Fungi	Trichoderma Spp			no
Fungi	Trichoderma Viridae			no
Fungi	Trichoderma Asperellum IsmT5	nutrient broth agar	Super Q / GC/MS	yes
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS

6-propylpyran-2-one

Compound Details

Synonymous names

AC1O7LWQ

CTK1G2594

6-propylpyran-2-one

SCHEMBL981554

HE160439

DTXSID50425002

AKOS030537238

6-propyl-2h-pyran-2-one

BCB02_000145

BCB03_000242

5247-93-8

2H-Pyran-2-one, 6-propyl-

IUPAC name

6-propylpyran-2-one

SMILES

CCCC1=CC=CC(=O)O1

Inchi

InChI=1S/C8H10O2/c1-2-4-7-5-3-6-8(9)10-7/h3,5-6H,2,4H2,1H3

Formula

C₈H₁₀O₂

PubChem ID

6610108

Molweight

138.166

LogP

1.92

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones heterocyclic compounds esters pyrones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi				Wickel et al. 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi				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-

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

7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

Mass-Spectra

Compound Details

Synonymous names

ZTMZUYHXZPUDRF-UHFFFAOYSA-N

AC1LBZQ9

CTK3E1216

AK315428

HE109588

CHEBI:88174

DTXSID60337884

SCHEMBL13571242

MFCD00733511

AKOS027323379

82304-66-3

7,9-ditert-butyl-4-oxaspiro[4.5]deca-6,9-diene-3,8-dione

7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

7,9-Di-tert-butyl-1-oxaspiro[4,5]deca-6,9-diene-2,8-dione

7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione

1-Oxa-spiro[4.5]deca-6,9-diene-2,8-dione, 7,9-di-tert-butyl-

1-Oxaspiro[4.5]deca-6,9-diene-2,8-dione, 7,9-bis(1,1-dimethylethyl)-

IUPAC name

7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

SMILES

CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C

Inchi

InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3

Formula

C₁₇H₂₄O₃

PubChem ID

545303

Molweight

276.376

LogP

3.86

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones heterocyclic compounds esters ketones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Solvent extraction with dichloro methane, GC/MS	No

Compound Details

Synonymous names

Akuammilan-17-ol

IUPAC name

SMILES

CC=C1CN2CCC34C(C1CC2C3=NC5=CC=CC=C45)CO

Inchi

InChI=1S/C19H22N2O/c1-2-12-10-21-8-7-19-14-5-3-4-6-16(14)20-18(19)17(21)9-13(12)15(19)11-22/h2-6,13,15,17,22H,7-11H2,1H3/b12-2-/t13-,15+,17-,19-/m0/s1

Formula

C₁₉H₂₂N₂O

PubChem ID

102280873

Molweight

294.398

LogP

2.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols terpenes nitrogen compounds benzenoids heterocyclic compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Pleurotus Ostreatus	na	na	Ã‡aÄŸlarÄ±rmak et al., 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Pleurotus Ostreatus	na	GC/MS	No

5-ethyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

gamma-Ethylbutyrolactone

gamma-Hexanolactone

gamma-Hexalactone

Tonkalide

Toukalide

JBFHTYHTHYHCDJ-UHFFFAOYSA-N

gamma-Caprolactone

Gamma Hexalactone

gamma-Ethyl-gamma-butyrolactone

4-Hydroxyhexanoate

4-Ethylbutanolide

gamma-Hexalactone, analytical standard

6-Caprolactone

gamma-Ethyl-n-butyrolactone

AC1Q2UAO

4-Hexanolide

.gamma.-Ethylbutyrolactone

4-Hydroxyhexanoic acid lactone

4-hydroxy-Hexanoate

.gamma.-Hexanolactone

AC1L20AJ

.gamma.-Caprolactone

.gamma.-Hexalactone

Hexan-4-olide

4-hydroxy-Hexanoic acid lactone

5-Ethyltetrahydro-2-furanone

5-ethyltetrahydrofuran-2-one

hexa-4-olide

R375

Hexanolide-1,4

OR6050

SCHEMBL36360

4-hydroxy-Hexanoic acid gamma-lactone

4-ethylbutanolide (gamma-hexalactone)

gamma-Caprolactone, 98%

HMDB03843

.gamma.-Ethyl-n-butyrolactone

CHEMBL192458

5-ethyloxolan-2-one

NSC24255

4-Ethyl-4-hydroxybutanoic acid lactone

4-Ethyl-4-butanolide

2 -FURANONE,5-ETHYLDIHYDRO

HE009156

HE380588

NSC134769

LS-2794

DTXSID8041298

AK129859

Hexanoic acid, .gamma.-lactone

CHEBI:85235

DSSTox_GSID_41298

TL8004876

NSC 24255

KB-52227

NSC-24255

AN-22087

.gamma.-Ethyl-.gamma.-butyrolactone

MFCD00005401

5-Ethyl-dihydro-furan-2-one

BDBM50167994

DSSTox_CID_21298

LMFA07040010

DSSTox_RID_79681

TR-014527

NSC-134769

NSC 134769

AI3-36655

DB-055288

5-ETHYLDIHYDRO-2(3H)-FURANONE

5-Ethyldihydrofuran-2(3H)-one

AKOS015908187

Hexanoic acid, 4-hydroxy-, lactone

FEMA No. 2556

BRN 0107260

I14-24444

Hexanoic acid, 4-hydroxy-, gamma-lactone

Tox21_300875

5-Ethyldihydro-2(3H)-furanone #

gamma-Hexalactone, natural, 97%, FG

Dihydro-5-ethyl-2(3H)-furanone

695-06-7

gamma-Hexalactone, >=98%, FCC, FG

NCGC00254779-01

NCGC00248198-01

gamma-Caprolactone, Vetec(TM) reagent grade, 98%

CAS-695-06-7

EINECS 211-778-8

57129-70-1

2(3H)-Furanone, 5-ethyldihydro-

MolPort-001-769-670

Hexanoic acid, 4-hydroxy-, .gamma.-lactone

5-17-09-00040 (Beilstein Handbook Reference)

IUPAC name

5-ethyloxolan-2-one

SMILES

CCC1CCC(=O)O1

Inchi

InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

Formula

C₆H₁₀O₂

PubChem ID

12756

Molweight

114.144

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 5994 - EI-B (HITACHI M-60) Positive

MS-MS Spectrum 180294

MS-MS Spectrum 2348 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 5993 - EI-B (Unknown) Positive

MS-MS Spectrum 5995 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 177983

MS-MS Spectrum 2347 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 2346 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 177982

MS-MS Spectrum 180295

MS-MS Spectrum 180296

MS-MS Spectrum 177981

1D-NMR-Links

1D NMR Spectrum 4649

1D NMR Spectrum 4522

1D NMR Spectrum 1984 - Bruker 600 MHz 1H NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Fungi	Penicillium Crustosum	n/a	Fischer et al., 1999
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	Dickschat et al., 2005_4
Bacteria	Loktanella Sp. Bio-204	n/a	Dickschat et al., 2005_4
Fungi	Aspergillus Flavus NRRL 18543	n/a	Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a	Beck et al., 2012
Fungi	Aspergillus Niger NRRL 326	n/a	Beck et al., 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a	Beck et al., 2012
Fungi	Penicillium Glabrum NRRL 766	n/a	Beck et al., 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a	Beck et al., 2012
Fungi	Trichoderman Sp.		Wickel et al. 2013
Bacteria	Dinoroseobacter Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Na EB37	n/a	Dickschat et al., 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	Dickschat et al., 2007
Bacteria	Stigmatella Sp.	n/a	Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Crustosum	yeast extract sucrose agar	n/a
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Trichoderman Sp.			no
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Nannocystis Exedens Na EB37	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a

1-benzothiophene

Mass-Spectra

Compound Details

Synonymous names

Benzothiofuran

BENZOTHIOPHENE

Benzothiophen

benzthiophene

Thianaphtene

Thianaphthen

Thianaphthene

Thianapthene

Thionaphthene

benzothiole

FCEHBMOGCRZNNI-UHFFFAOYSA-N

1-Benzothiophene

1-benzothiophen

1-Thiaindene

AC1Q7FWQ

BENZO(B)THIOPHENE

Benzo[b]thiophene

benzo2,3thiophene

C8H6S

AC1L1OA1

Benzothiophene (VAN)

2,3-Benzothiophene

benzo[b]-thiophene

SCHEMBL7023

Thianaphthene, 95%

Thianaphthene, 98%

K725

KSC119A3H

ACMC-1C0G7

CHEMBL87112

PubChem13545

B0093

ACT02274

BIDD:GT0845

EBD35263

LS40109

NSC47196

RP20160

CS-D1193

DTXSID2052736

HE000599

HE295436

HE295437

PS-5775

SBB055961

STK053859

A845195

B-3825

CHEBI:35858

ZINC1679161

073790YQ2G

AJ-29566

AK-44148

AN-42721

ANW-40379

BR-44148

CJ-27504

GEO-00284

KB-47714

NSC 47196

NSC-47196

SC-15696

SC-17616

TL8005980

BDBM50167948

MFCD00005864

ZINC01679161

AI3-15523

AM20041456

RTR-029658

ST24033336

TR-029658

UNII-073790YQ2G

AKOS005258172

I01-2465

Q-100899

FT-0085066

95-15-8

Z940713406

2,3-Dihydro-1-benzothiophene-3-ylium

EN300-36787

Benzo[b]thiophene, 98% 5g

MCULE-7277751906

EINECS 202-395-7

11095-43-5

MolPort-001-738-534

25951-EP2269978A2

25951-EP2269985A2

25951-EP2269991A2

25951-EP2272832A1

25951-EP2272972A1

25951-EP2272973A1

25951-EP2275401A1

25951-EP2277858A1

25951-EP2277872A1

25951-EP2277874A1

25951-EP2280000A1

25951-EP2281818A1

25951-EP2284150A2

25951-EP2284151A2

25951-EP2284152A2

25951-EP2284153A2

25951-EP2284155A2

25951-EP2284156A2

25951-EP2284157A1

25951-EP2284164A2

25951-EP2284174A1

25951-EP2284920A1

25951-EP2287140A2

25951-EP2287148A2

25951-EP2287150A2

25951-EP2287160A1

25951-EP2289871A1

25951-EP2289893A1

25951-EP2292586A2

25951-EP2292590A2

25951-EP2292592A1

25951-EP2292604A2

25951-EP2292611A1

25951-EP2292630A1

25951-EP2295419A2

25951-EP2295429A1

25951-EP2295432A1

25951-EP2295433A2

25951-EP2295503A1

25951-EP2298732A1

25951-EP2298766A1

25951-EP2298767A1

25951-EP2298770A1

25951-EP2301912A2

25951-EP2301913A1

25951-EP2301914A1

25951-EP2301916A2

25951-EP2301923A1

25951-EP2305219A1

25951-EP2305637A2

25951-EP2305644A1

25951-EP2305648A1

25951-EP2305651A1

25951-EP2305695A2

25951-EP2305696A2

25951-EP2305697A2

25951-EP2305698A2

25951-EP2308510A1

25951-EP2308562A2

25951-EP2308832A1

25951-EP2308840A1

25951-EP2308849A1

25951-EP2308850A1

25951-EP2308854A1

25951-EP2308863A1

25951-EP2311796A1

25951-EP2311797A1

25951-EP2311798A1

25951-EP2311799A1

25951-EP2311825A1

25951-EP2311828A1

25951-EP2314558A1

25951-EP2314575A1

25951-EP2314581A1

25951-EP2314587A1

25951-EP2371811A2

25951-EP2371812A1

25951-EP2371831A1

28394-EP2270505A1

28394-EP2275412A1

28394-EP2281815A1

28394-EP2305640A2

28394-EP2311828A1

28394-EP2311842A2

28394-EP2314581A1

46561-EP2272517A1

46561-EP2305250A1

46561-EP2311826A2

141883-EP2270010A1

141883-EP2292593A2

195794-EP2272972A1

195794-EP2272973A1

195794-EP2277872A1

InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6

IUPAC name

1-benzothiophene

SMILES

C1=CC=C2C(=C1)C=CS2

Inchi

InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Formula

C₈H₆S

PubChem ID

7221

Molweight

134.2

LogP

2.85

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Thiophenes benzothiophenes sulfur compounds thioethers benzenoids heterocyclic compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Clostridium Difficile		outbreak 2006 UK	Rees et al 2016
Fungi	Tuber Brumale		Fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Clostridium Difficile	brain heart infusion	GCxGC-TOF-MS	yes
Fungi	Tuber Brumale		microextractionâ€“gas chromatographyâ€“mass spectrometry analysis (SPMEâ€“GCâ€“MS)	No

2-benzothiophene

Compound Details

Synonymous names

isobenzothiophene

Isothianaphtene

LYTMVABTDYMBQK-UHFFFAOYSA-N

2-Benzothiophene

Benzo[c]thiophene

Benzo(c)thiophene

2-Benzothiophene #

AC1L37P5

SCHEMBL51694

CTK1A3986

HE330565

CHEBI:36953

ZINC6118956

DTXSID00181489

DB-083583

KB-250753

270-82-6

27207-EP2314575A1

27207-EP2371811A2

27207-EP2308562A2

27207-EP2308510A1

27207-EP2292611A1

27207-EP2281818A1

IUPAC name

2-benzothiophene

SMILES

C1=CC2=CSC=C2C=C1

Inchi

InChI=1S/C8H6S/c1-2-4-8-6-9-5-7(8)3-1/h1-6H

Formula

C₈H₆S

PubChem ID

136081

Molweight

134.2

LogP

2.74

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

thiophenes benzenoids sulfur compounds heterocyclic compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Borchii	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Fortywoodland of the Basilicata region	Mauriello et al., 2004

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Excavatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Mass-Spectra

Compound Details

Synonymous names

Biochanin

Pratensol

WUADCCWRTIWANL-UHFFFAOYSA-N

olmelin

4'-Methylgenistein

4-Methylgenistein

AC1NQWYN

biochanin A

Biochanin-A

Biochanine A

QSO

Biochanin A-Supplied by Selleck Chemicals

Genistein 4-methyl ether

Genistein 4'-methyl ether

BDBM9461

Biochanin A, 4-Methylgenistein

GTPL2829

SCHEMBL61258

B4098

HMDB02338

HMS503M15

N1308

S2377_Selleck

V0303

5,7-Dihydroxy-4'-methoxyisoflavone

BIDD:ER0123

Biochanin A, 9

CHEMBL131921

TNP00319

Biochanin A - 4-Methylgenistein

Biochanin A (BCA)

C00814

CCRIS 5449

HMS2232N19

HMS3369A02

HMS3656A13

U13J6U390T

AK155884

BBL010523

Bio-0590

BT000403

CS-3082

DNC005194

DTXSID1022394

HE024178

HE205122

Isoflavone,7-dihydroxy-4'-methoxy-

NSC123538

Opera_ID_621

ST057580

STK888295

CHEBI:17574

DSSTox_CID_2394

Spectrum_000195

SPECTRUM10100003

UNII-U13J6U390T

X-2593

4'-Methoxy-5,7-dihydroxy isoflavone

5,7-Dihydrox -4'-methoxyisoflavone

5,7-dihydroxy-4'-methoxy-Isoflavone

AB1004489

AC-22309

AJ-70675

AN-45276

API0001717

AX8016263

Biochanin A, United States Pharmacopeia (USP) Reference Standard

BSPBio_002776

CCG-38351

DSSTox_GSID_22394

HY-14595

KB-79569

KBioGR_002274

KBioSS_000675

LS-39601

DSSTox_RID_76570

LMPK12050229

MFCD00006839

NINDS_001027

SPBio_000173

Spectrum2_000047

Spectrum3_001098

Spectrum4_001927

Spectrum5_001624

ZINC18847037

NSC 123538

NSC-123538

AKOS002163860

DivK1c_001027

KBio1_001027

KBio2_000675

KBio2_003243

KBio2_005811

KBio3_001996

Oprea1_038096

Q-100552

cid_5280373

FT-0663120

IDI1_001027

MLS000069443

MLS001148446

MLS006011785

SMP1_000045

SMR000059116

I14-13389

NCI60_000558

Tox21_202097

Tox21_302901

491-80-5

F1190-0491

5,7-Dihydroxy-4 inverted exclamation marka-methoxyisoflavone; Genistein 4 inverted exclamation marka-methyl ether

Isoflavone, 5,7-dihydroxy-4'-methoxy-

MCULE-6764919720

NCGC00017369-01

NCGC00017369-02

NCGC00017369-03

NCGC00017369-04

NCGC00017369-05

NCGC00017369-06

NCGC00017369-07

NCGC00017369-08

NCGC00017369-09

NCGC00017369-10

NCGC00022428-03

NCGC00022428-04

NCGC00022428-05

NCGC00178478-01

NCGC00256458-01

NCGC00259646-01

CAS-491-80-5

EINECS 207-744-7

5,7-dihydroxy-4'-methoxy-Isoflavone (8CI)

MolPort-000-424-557

5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

5,7-Dihydroxy-4'-methoxyisoflavone, 98% 250mg

Isoflavone, 5,7-dihydroxy-4'-methoxy- (8CI)

5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one

4H-1-Benzopyran-4-one,7-dihydroxy-3-(4-methoxyphenyl)-

BRD-K73303757-001-02-6

5,7-Dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one #

5,7-dihydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-

2AA2D226-B323-4AE2-B576-2D47D15F9845

IUPAC name

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O

Inchi

InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

Formula

C₁₆H₁₂O₅

PubChem ID

5280373

Molweight

284.267

LogP

3.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

flavonoids benzenoids heterocyclic compounds alcohols ketones

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Ganoderma Lucidum	na	Korea	Kim et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Ganoderma Lucidum	na	HPLC	Yes

Compound Details

Synonymous names

Buibuilactone

ADZMLQKJPQFTIS-TVRMLOFPSA-N

SCHEMBL5148270

Dodec-5Z-en-4R-olide

LMFA07040029

(R,Z)-5-dodecen-4-olide

5R-(Oct-1Z-enyl)-oxacyclopentan-2-one

5R-(oct-1Z-enyl)dihydrofuran-2(3H)-one

IUPAC name

SMILES

Inchi

Formula

PubChem ID

56936043

Molweight

196.29

LogP

3.55

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones esters heterocyclic compounds alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Dinoroseobacter Sp.	Is the pheromone of some scarab beetles.		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	Is the pheromone of some scarab beetles.		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a

Oxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

gammabutyrolactone

gamma-Hydroxybutyrolactone

BUTYROLACTONE

butyrolactonL

Butyrylactone

gamma Butyrolactone

gamma-Butanolactone

gamma-Butyrolactone

gamma-Butyryllactone

Hydroxybutanoic Acid Lactone

sigma-Butyrolactone

gama-Butyrolactone

gamma-Butalactone

YEJRWHAVMIAJKC-UHFFFAOYSA-N

2-Oxotetrahydrofuran

Butyryl lactone

g-Butyrolactone

g-Butyryllactone

gamma-Hydroxybutyric acid lactone

gamma-hydroxybutyric acid lactonL

y-Butyrolactone

Agrisynth BLO

BLON

butyrl lactone

g-Butalactone

gamma-Butyrolactone, analytical standard

4-Deoxytetronate

BLO

Butyric acid lactone

g-Hydroxybutyric acid lactone

gamma-butyro-lactone

gamma-Hydroxybutyric Acid cyclic ester

GBL

.gamma.-Hydroxybutyrolactone

4-butanolactone

4-Butyrolactone

4-butyrolactonL

4-Butanolide

4-Hydroxybutanoic acid lactone

AC1L1OGM

AC1Q6EQU

gamma BL

gamma-BL

Tetrahydro-2-furanone

tetrahydrofuran-2-one

2-Oxolanone

4-Deoxytetronic acid

4-Hydroxybutyric acid lactone

4-hydroxybutyric acid lactonL

No Go

.alpha.-Butyrolactone

.gamma.-Butanolactone

.gamma.-Butyrolactone

4-hydroxybutyric acid gamma-lactone

Dihydro-2-furanone

dihydrofuran-2-one

Dihyro-2-furanone

gamm a-hydroxybutyric acid cyclic ester

Gamma-Lactone 4-hydroxybutanoic acid

Gamma-Lactone 4-hydroxybutyric acid

Paint Clean G

gamma-Butyrolactone (natural)

.gamma.-Hydrooxybutyric acid lactone

.gamma.-Hydroxybutyric acid lactone

OL659KIY4X

1,4-Butyrolactone

GTPL5462

KSC492Q2B

oxolan-2-one

WLN: T5OVTJ

.gamma.-Hydroxybutyric acid cyclic ester

1-Oxacyclopentane-2-one

1,2-Butanolide

1,4-Butanolide

4-Hydroxybutyric acid, gamma-lactone

CHEMBL95681

dihydro-furan-2-one

Gamma-Lactone 4-hydroxy-butanoic acid

Gamma-Lactone 4-hydroxy-butyric acid

NSC4592

PubChem17411

UNII-OL659KIY4X

1-Oxacyclopentan-2-one

2(3H)-dihydrofuranone

A4867

and oxolan-2-one

B0767

CTK3J2820

HMDB00549

.gamma.-BL

1,4-Lactone

1,4-lactonL

4-hydroxy-Butanoic acid g-lactone

DB04699

EBD36709

LS40356

RP18446

C01770

CCRIS 2924

DSSTox_CID_224

gamma-6480

HSDB 4290

LTBB001793

AK116990

DTXSID6020224

HE027248

HE261495

HE261496

HE388064

HE419942

LS-2010

NSC 4592

NSC-4592

STL281877

ACMC-209s75

Butanoic acid, .gamma.-lactone

BUTANOIC ACID,4-HYDROXY,LACTONE GAMMA-BUTYROLACTONE

C-1070

CHEBI:42639

Dihydro-2(3H)-furanone

dihydrofuran-2(3H)-one

NCI-C55878

ZINC4658567

AJ-51844

AN-24351

ANW-40815

Butyric acid, .gamma.-lactone

Caswell No. 132B

DSSTox_GSID_20224

SC-18055

TRA0048639

DSSTox_RID_75445

LMFA07040004

ZINC04658567

4-Hydroxybutanoic acid, .gamma.-lactone

4-Hydroxybutyric acid, .gamma.-lactone

AI3-28121

KB-251543

RTR-032131

TR-032131

AKOS000119924

EPA Pesticide Chemical Code 122303

gamma-Butyrolactone, ReagentPlus(R), >=99%

I14-6510

J-513020

J-520327

Q-200482

endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride

FEMA No. 3291

FT-0622894

FT-0658293

gamma-Butyrolactone, >=99% (GC)

Tetrahydro-2-Furanone Dihydro-2(3H)-Furanone

.gamma.-6480

96-48-0

Dynasolve 699 (Salt/Mix)

Butanoic acid, 4-hydroxy-, gamma-lactone

Butyric acid, 4-hydroxy-, gamma-lactone

Tox21_200490

Tox21_300188

2(3H)-Furanone, dihydro-

3B1-008035

F0001-2298

CAS-96-48-0

gamma-Butyrolactone, SAJ first grade, >=99.5%

MCULE-6795890265

NCGC00247920-01

NCGC00247920-02

NCGC00253913-01

NCGC00258044-01

EINECS 202-509-5

4,5-Dihydro-2(3H)-furanone

Dihydro-(3 H)-furan-2-one

2,3,4,5-Tetrahydro-2-furanone

4-Hydroxybutanoic acid lactone, >=98%, FCC, FG

187997-16-6

Butanoic acid, 4-hydroxy-, .gamma.-lactone

Butyric acid, 4-hydroxy-, .gamma.-lactone

33522-EP2311815A1

33522-EP2371797A1

33522-EP2371798A1

33522-EP2371804A1

80109-EP2272517A1

80109-EP2277871A1

80109-EP2292621A1

80109-EP2305250A1

80109-EP2371797A1

80109-EP2371800A1

gamma-Butyrolactone, puriss., >=99.0% (GC)

4-Hydroxybutyric acid gamma-lactone; BLO; endo-cis-5-Norbornene-endo-2,3-dicarboxylic anhydride

InChI=1/C4H6O2/c5-4-2-1-3-6-4/h1-3H

IUPAC name

oxolan-2-one

SMILES

C1CC(=O)OC1

Inchi

InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

Formula

C₄H₆O₂

PubChem ID

7302

Molweight

86.09

LogP

0.15

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone ketone lactones esters heterocyclic compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for butyrolactone is estimated as 5.3X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.45 mm Hg(1), and assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that butyrolactone is expected to be essentially nonvolatile from water surfaces(3). Butyrolactone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not likely to occur(SRC). Butyrolactone is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure of 0.45 mm Hg(1).
Literature: (1) Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997) (2) O'Neil MJ, ed; The Merck Index. 14th ed. Whitehouse Station, NJ: Merck and Co., Inc. pp. 259-60 (2006) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)

Soil Adsorption

The Koc of butyrolactone is estimated as 11(SRC), using a log Kow of -0.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that butyrolactone is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR: Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 9 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc p. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
4.5X10-1 mm Hg at 25 deg C	Yaws CL; Handbook of Chemical Compound Data for Process Safety p. 35 (1997)

MS-Links

MS-MS Spectrum 181932

MS-MS Spectrum 179603

MS-MS Spectrum 4190 - EI-B (HITACHI M-80B) Positive

MS-MS Spectrum 181933

MS-MS Spectrum 4188 - EI-B (HITACHI RMU-7M) Positive

MS-MS Spectrum 181934

MS-MS Spectrum 775 - Quattro_QQQ 40V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 4189 - EI-B (JEOL JMS-D-3000) Positive

MS-MS Spectrum 773 - Quattro_QQQ 10V Positive delivery=Flow_Injection analyzer=Triple_Quad

MS-MS Spectrum 179601

MS-MS Spectrum 179602

MS-MS Spectrum 774 - Quattro_QQQ 25V Positive delivery=Flow_Injection analyzer=Triple_Quad

1D-NMR-Links

1D NMR Spectrum 1416 - Varian 500 MHz 1H NMR

1D NMR Spectrum 3427 - Varian 25.16 MHz 13C NMR

1D NMR Spectrum 2734 - JEOL 400 MHz 1H NMR

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
Fungi	Tuber Melanosporum	n/a	Agricultural Centre of Castilla and LeÃƒÂ³n Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).	Diaz et al., 2003
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Dinoroseobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp.	Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.		Ryan and Dow JM, 2008
Bacteria	Xanthomonas Campestris Pv Campestris	Diffusible factor (DF) regulates the production of pigments (xanthomonadins) and extracellular polysaccarides.		Ryan and Dow JM, 2008
Fungi	Fusarium Graminearum 15AcDON	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON 1001ta	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON ZFR 29	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_4	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 15AcDON_9	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1002t	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 11791	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 1509	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON 8046	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL38369	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON NRRL6394	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 15	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 37	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum 3AcDON ZFR 51	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV 357	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 119	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 23	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV ZFR 48	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_5	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_6	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_7	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum NIV_8	n/a		Busko et al., 2014
Fungi	Fusarium Graminearum			Busko et al. 2014

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Aestivum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a
Bacteria	Xanthomonas Campestris Pv Campestris	n/a	n/a
Fungi	Fusarium Graminearum 15AcDON	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON 1001ta	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON ZFR 29	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_4	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 15AcDON_9	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1002t	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 11791	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 1509	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON 8046	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL38369	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON NRRL6394	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 15	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 37	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum 3AcDON ZFR 51	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV 357	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 119	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 23	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV ZFR 48	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_5	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_6	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_7	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum NIV_8	yeast extract sucrose agar	SPME/GC-MS
Fungi	Fusarium Graminearum			no

2H-furan-5-one

Mass-Spectra

Compound Details

Synonymous names

Isocrotonolactone

Crotonolactone

BUTENOLIDE

gamma-Crotonolactone

gamma-Crotolactone

VIHAEDVKXSOUAT-UHFFFAOYSA-

VIHAEDVKXSOUAT-UHFFFAOYSA-N

alpha,beta-Crotonolactone

gamma-Hydroxycrotonic acid lactone

delta,alpha,beta-Butenolide

2-Butenolide

4-Hydroxycrotonic acid lactone

AC1L1UZZ

5H-furanone

.gamma.-Crotonolactone

4-Hydroxycrotonic acid gamma-lactone

.gamma.-Crotolactone

.gamma.-Hydroxycrotonic acid lactone

2,5-Dihydrofuranone

C4H4O2

2 -Furanone

2-Butenoic acid gamma-lactone

2-Butenoic acid-gamma-lactone

KSC235S1R

2-B4O

4285AE

ACMC-209khu

2(5H)FURANONE

CTK1D5918

ACT09335

AN-650

CHEMBL166223

NSC51296

RP08216

5-hydrofuran-2-one

8KXK25H388

C17601

CCRIS 5722

2-Buten-4-olide

4-Hydroxy-2-butenoic acid lactone

AK163254

BC201413

DTXSID7075422

HE019789

HE265372

HE265373

NSC197009

SBB040281

ST092353

2(5H)-Furanone

2H-furan-5-one

5H-furan-2-one

CHEBI:38118

K-9234

UNII-8KXK25H388

ZINC1682476

.alpha.,.beta.-Crotonolactone

4-Hydroxy-2-butenoic acid gamma-lactone

AB0052652

ANW-30832

CJ-06322

CJ-27710

KB-15188

LS-70308

NSC-51296

SC-50260

TRA0035469

2-Butenoic acid-.gamma.-lactone

2(5H)-FURA

BDBM50360798

MFCD00005376

ZINC01682476

2-Oxo-2,5-dihydrofuran

2,5-dihydrofuran-2-one

AM20100212

but-2-en-4-olide

CS-W008270

DB-027466

NSC 197009

NSC-197009

RTC-068955

ST24047315

TC-068955

2-(5H)-furanone

2(5H)- furanone

AKOS000268618

AKOS025243284

Furan-2(5H)-one

J-506134

S14-1197

BRN 0383585

FT-0084775

FT-0608698

2-Butenoic acid, .gamma.-lactone

.DELTA..alpha.,.beta.-Butenolide

(5H)-furan-2-one

497-23-4

.DELTA..alpha.,.beta.-Butolide

4-Hydroxy-2-butenoic acid .gamma.-lactone

MCULE-4296503663

2(5H)-Furanone, 98%

EINECS 207-839-3

.delta.,.alpha.,.beta.-Butenolide

2-Buten-1,4-olide , gamma-Crotonolactone

2-Butenoic acid, 4-hydroxy-, gamma-lactone

Crotonic acid, 4-hydroxy-, .gamma.-lactone

MolPort-000-871-250

2-Butenoic acid, 4-hydroxy-, .gamma.-lactone

Crotonic acid, 4-hydroxy-, gamma-lactone (6CI,7CI)

5-17-09-00112 (Beilstein Handbook Reference)

InChI=1/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

IUPAC name

2H-furan-5-one

SMILES

C1C=CC(=O)O1

Inchi

InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2

Formula

C₄H₄O₂

PubChem ID

10341

Molweight

84.074

LogP

0.54

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkenes esters lactones heterocyclic compounds

mVOC Specific Details

Volatilization

The Henry's Law constant for 2(5H)-furanone is estimated as 9.7X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2(5H)-furanone 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 3.6 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 29 days(SRC). 2(5H)-Furanone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2(5H)-Furanone is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 0.98 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)

Solubility

In water, 8.50X10+5 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2(5H)-furanone can be estimated to be 6(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2(5H)-furanone is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Nov 25, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
0.981 mm Hg at 25 deg C (est)	US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

MS-Links

MS-MS Spectrum 57514

MS-MS Spectrum 57515

MS-MS Spectrum 113205

MS-MS Spectrum 57513

MS-MS Spectrum 113206

MS-MS Spectrum 113207

Microorganisms emitting the compound

Kingdom	Species	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
Fungi	Geniculosporium		Citron et al. 2012
Fungi	Hypoxylon Serpens		Edwards and Whalley 1979

Method

Kingdom	Species	Verification
Fungi	Tuber Borchii	Yes
Fungi	Geniculosporium	no
Fungi	Hypoxylon Serpens	no

7-methyl-1,6-dioxaspiro[4.5]decane

Compound Details

Synonymous names

Conophthorin

XNNASGSBOJGKAZ-UHFFFAOYSA-N

HE150091

SCHEMBL7911823

AKOS030239058

73046-13-6

7-Methyl-1,6-dioxaspiro[4.5]decane

1,6-dioxaspiro [4,5] decane, 7-methyl

1,6-DIOXASPIRO[4.5]DECANE, 7-METHYL-, TRANS-

IUPAC name

7-methyl-1,6-dioxaspiro[4.5]decane

SMILES

CC1CCCC2(O1)CCCO2

Inchi

InChI=1S/C9H16O2/c1-8-4-2-5-9(11-8)6-3-7-10-9/h8H,2-7H2,1H3

Formula

C₉H₁₆O₂

PubChem ID

11116296

Molweight

156.225

LogP

1.85

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

heterocyclic compounds ethers

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Aspergillus Flavus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Flavus NRRL 18543	n/a		Beck et al., 2012
Fungi	Aspergillus Flavus NRRL 25347	n/a		Beck et al., 2012
Fungi	Aspergillus Niger	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Niger NRRL 326	n/a		Beck et al., 2012
Fungi	Aspergillus Parasiticus	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Aspergillus Parasiticus NRRL 5862	n/a		Beck et al., 2012
Fungi	Penicillium Glabrum	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Penicillium Glabrum NRRL 766	n/a		Beck et al., 2012
Fungi	Rhizopus Stolonifer	semichemical of the navel orangeworm moth	ARS culture collection (NRRL)	Beck et al. 2012
Fungi	Rhizopus Stolonifer NRRL 54667	n/a		Beck et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Aspergillus Flavus	PDA	GC/MS	yes
Fungi	Aspergillus Flavus NRRL 18543	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Flavus NRRL 25347	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Niger	PDA	GC/MS	yes
Fungi	Aspergillus Niger NRRL 326	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Aspergillus Parasiticus	PDA	GC/MS	yes
Fungi	Aspergillus Parasiticus NRRL 5862	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Penicillium Glabrum	PDA	GC/MS	yes
Fungi	Penicillium Glabrum NRRL 766	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS
Fungi	Rhizopus Stolonifer	PDA	GC/MS	yes
Fungi	Rhizopus Stolonifer NRRL 54667	potato dextrose agar and Polyunsaturated Fatty Acids	SPME/ GC-MS

5-hexyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

Decanolactone

gamma-Decanolactone

Gamma Decalactone

gamma-Decalactone

IFYYFLINQYPWGJ-UHFFFAOYSA-N

a-decanolactone

Hydroxydecanoic acid gamma-lactone

gamma-Hexyl-gamma-butyrolactone

gamma-Decalactone, analytical reference material

gamma-lactone decanoic acid

gamma-N-Decalactone

.gamma.-Hexylbutyrolactone

2-Decalactone

4-Decalactone

4-Decanolide

4-Hydroxydecanoic acid lactone

AC1Q2VUY

Hydroxydecanoic acid, gamma-lactone

gamma-N-Hexyl-gamma-butyrolactone

.gamma.-Decanolactone

4-Hexyl-gamma-butyrolactone

4-Hydroxydecanoic acid gamma-lactone

Nat. Gamma Decalactone

.gamma.-Decalactone

AC1L20EY

Decanoic acid, gamma-lactone

.gamma.-Decanolide

5-Hexyltetrahydro-2-furanone

5-hexyltetrahydrofuran-2-one

Decan-4-olide

gamma-Decalactone (natural)

Hydroxydecanoic acid .gamma.-lactone

M517

4-Hydroxydecanoic acid, gamma-lactone

ACMC-20mb6v

Decanolide-1,4

gamma-Decanolactone, 98%

OR6013

.gamma.-N-Decalactone

CTK4B8711

4-Hexyl-4-butanolide

4-Hexyl-4-hydroxybutanoic acid lactone

5-hexyloxolan-2-one

CHEMBL365740

NSC24248

NSC26510

SCHEMBL113200

4-Hexyl-.gamma.-butyrolactone

AK114573

BBL027521

DTXSID4022109

LP033706

LS-2653

STL372952

4-n-hexyl-4-butanolide

Decanoic acid, .gamma.-lactone

DSSTox_CID_2109

WLN: T5OVTJ E6

ACM2825925

AN-22104

AX8000317

CC-28924

DSSTox_GSID_22109

KB-52228

NSC 24248

NSC 26510

NSC-24248

NSC-26510

SC-22082

TL8006612

TRA0068791

.gamma.-Hexyl-.gamma.-butyrolactone

5-Hexyl-dihydro-furan-2-one

BB_NC-2031

BDBM50167997

C-05294

DSSTox_RID_76490

MFCD00005404

ZX-AT010568

4-Hydroxydecanoic acid, .gamma.-lactone

AI3-36026

ST24033021

ST50330653

TR-023358

5-Hexyldihydro-2(3H)-furanone

5-hexyldihydrofuran-2(3H)-one

AKOS015905260

BB_NC-02031

I14-2147

J-017021

W-104547

BRN 0117547

FEMA No. 2360

FT-0626610

.gamma.-N-Hexyl-.gamma.-butyrolactone

Decanoic acid, 4-hydroxy-, gamma-lactone

Tox21_301095

xi-5-Hexyldihydro-2(3H)-furanone

706-14-9

gamma-Decalactone, >=98%, FCC, FG

1336-42-1

2825-92-5

MCULE-8274362783

NCGC00248286-01

NCGC00254995-01

CAS-706-14-9

EINECS 211-892-8

2(3H)-Furanone, 5-hexyldihydro-

Decanoic acid, 4-hydroxy-, .gamma.-lactone

MolPort-001-769-697

5-hexyl-3,4,5-trihydrofuran-2-one

(.+/-.)-.gamma.-Decanolactone

5-17-09-00093 (Beilstein Handbook Reference)

2(3H)-Furanone, 5-hexyldihydro-, (S)-

IUPAC name

5-hexyloxolan-2-one

SMILES

CCCCCCC1CCC(=O)O1

Inchi

InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3

Formula

C₁₀H₁₈O₂

PubChem ID

12813

Molweight

170.252

LogP

2.87

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 226877

MS-MS Spectrum 16553

MS-MS Spectrum 226878

MS-MS Spectrum 9881

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	Dickschat et al., 2005_4
Bacteria	Loktanella Sp. Bio-204	n/a	Dickschat et al., 2005_4
Bacteria	Dinoroseobacter Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Stigmatella Sp.	n/a	Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a

4-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

ALZLTHLQMAFAPA-UHFFFAOYSA-N

3-Methylbutyrolactone

3-Methylbutanolide

AC1Q6HNJ

s-beta-Methyl-gamma-butyrolactone

4-Methyltetrahydrofuran-2-one

AC1L406F

SCHEMBL45956

3-methyl-4-butyrolactone

3-Methyl-4-butanolide

CTK4D2823

HMDB02167

4-methyloxolan-2-one

HE151277

HE027665

HE296852

NSC134770

(R)-SS-METHYL-?-BUTYROLACTONE

KB-76587

4-Methyl-dihydro-furan-2-one

NSC 134770

NSC-134770

4-Methyldihydro-2(3H)-furanone

AKOS026674374

s-.beta.-Methyl-.gamma.-butyrolactone

.beta.-Methyl-.gamma.-butyro-lactone

dihydro-4-methyl-2(3H)-Furanone

4-Methyldihydro-2(3H)-furanone #

1679-49-8

EINECS 264-725-6

2(3H)-Furanone,dihydro-4-methyl-

METHYL, (TETRAHYDRO-5-OXO-3-FURANYL)-

MolPort-037-962-018

2(3H)-Furanone, dihydro-4-methyl-

(S)-(-)-3-Methyl-gamma-butyrolactone

(S)-Dihydro-4-methylfuran-2(3H)-one

(S)-(-)-3-Methyl-.gamma.-butyrolactone

2(3H)-Furanone, dihydro-4-methyl- (8CI)(9CI)

IUPAC name

4-methyloxolan-2-one

SMILES

CC1CC(=O)OC1

Inchi

InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3

Formula

C₅H₈O₂

PubChem ID

98451

Molweight

100.117

LogP

0.51

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 71775

MS-MS Spectrum 71777

MS-MS Spectrum 130515

MS-MS Spectrum 71776

MS-MS Spectrum 130517

MS-MS Spectrum 130516

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Burkholderia Ambifaria LMG 17828	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19182	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Burkholderia Ambifaria LMG 19467	n/a	Burkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.	Groenhagen et al., 2013
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
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
Bacteria	Burkholderia Ambifaria LMG 17828	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19182	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Burkholderia Ambifaria LMG 19467	Luria-Bertani medium, Malt Extract	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Loktanella Sp.	n/a	n/a
Fungi	Tuber Borchii			Yes

5-methyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

Valerolactone

Gamma Valerolactone

gamma-Pentanolactone

gamma-Valerolactone

gamma-Valeryllactone

GAEKPEKOJKCEMS-UHFFFAOYSA-N

gamma-Pentalactone

gamma-Valerolakton

4-methylbutyrolactone

y-Valerolactone

gamma-Methyl-gamma-butyrolactone

gamma-Valerolactone, analytical standard

4-Pentalactone

4-Valerolactone

4-Hydroxypentanoic acid lactone

4-Pentanolide

AC1L1PUX

AC1Q2QQE

4-Hydroxyvaleric acid lactone

4-Methyl-gamma-butyrolactone

.gamma.-Pentanolactone

.gamma.-Valerolactone

.gamma.-Pentalactone

.gamma.-Valerolakton

5-Methyltetrahydro-2-furanone

5-methyltetrahydrofuran-2-one

gamma-Valerolakton [Czech]

KSC492E8F

Pentanolide-1,4

SCHEMBL37255

4-Methyl-4-hydroxybutanoic acid lactone

CTK3J2282

(R)-?-VALEROLACTONE

5-methyloxolan-2-one

ACMC-2098zm

CHEMBL195593

NE10397

NSC33700

4-Methyl-.gamma.-butyrolactone

CCRIS 3597

Dihydro-5-methyl-2-furanone

AK117314

BBL011475

DTXSID0047618

HE000158

HE094925

HE149712

HE149713

HE294175

Jsp000712

LS-3151

STL146587

CHEBI:48569

Pentanoic acid, .gamma.-lactone

AN-22505

ANW-15920

DSSTox_GSID_47618

NSC 33700

NSC-33700

SC-19108

.gamma.-Methyl-.gamma.-butyrolactone

4-Hydroxypentanoic acid, .gamma.-lactone

5-methyl-dihydro-furan-2-one

BB_SC-7058

BDBM50168010

DSSTox_CID_27618

DSSTox_RID_82456

LMFA07040008

MFCD00005400

5-Methyldihydro-2(3H)-furanone

5-methyldihydrofuran-2(3H)-one

AI3-04327

DB-003681

KB-246622

RTR-001925

ST24029532

TR-001925

AKOS005206963

I14-1390

J-002085

BRN 0080420

FEMA No. 3103

FT-0605160

FT-0626628

gamma-Valerolactone, ReagentPlus(R), 99%

gamma-Valerolactone, natural, 95%, FG

Pentanoic acid, 4-hydroxy-, gamma-lactone

(R)-I(3)-Valerolactone

5-Methyldihydro-2(3H)-furanone #

AZ0001-0023

DIHYDRO-5-METHYL-2(3H)-FURANONE

Dihydro-5-methylfuran-2(3H)-one

EN300-61318

gamma-Valerolactone, >=99%, FCC, FG

Tox21_302624

Valeric acid, 4-hydroxy-, gamma-lactone

108-29-2

F0001-0163

Z1251171283

gamma-Valerolactone, Vetec(TM) reagent grade, 98%

MCULE-3014789527

NCGC00256671-01

CAS-108-29-2

dihydro-5-methyl-2(3H)-furanone,

EINECS 203-569-5

57129-69-8

2-FURANYL, TETRAHYDRO-2-METHYL-5-OXO-

Pentanoic acid, 4-hydroxy-, .gamma.-lactone

2(3H)-Furanone, dihydro-5-methyl-

MolPort-003-939-842

Valeric acid, 4-hydroxy-, .gamma.-lactone

2(3H)-Furanone, dihydr-5-methyl-

(.+/-.)-4-Methylbutyrolactone

148666-EP2289879A1

148666-EP2374895A1

4,5-Dihydro-5-methyl-2(3H)-furanone

(.+/-.)-.gamma.-Valerolactone

5-17-09-00024 (Beilstein Handbook Reference)

2(3H)-Furanone, dihydro-5-methyl-, (.+/-.)-

IUPAC name

5-methyloxolan-2-one

SMILES

CC1CCC(=O)O1

Inchi

InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

Formula

C₅H₈O₂

PubChem ID

7921

Molweight

100.117

LogP

0.57

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone Ketone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 137189

MS-MS Spectrum 46256

MS-MS Spectrum 137187

MS-MS Spectrum 137188

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Pseudomonas Frederiksbergensis S04	na	phyllosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Pseudomonas Vranovensis R01	na	rhizosphere of field-grown potato plants	Hunziker et al., 2015
Bacteria	Loktanella Sp. Bio-204	n/a		Dickschat et al., 2005_4
Bacteria	Salinispora Tropica CNB-440	na	marine sediment	Groenhagen et al., 2016
Bacteria	Collimonas Fungivorans Ter331	n/a		Garbeva et al., 2013
Bacteria	Collimonas Pratensis Ter91	n/a		Garbeva et al., 2013
Bacteria	Paenibacillus Sp. P4	na	rhizosphere of Marram grass in sandy dune soils, Netherlands	Garbeva et al., 2014
Bacteria	Dinoroseobacter Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a		Schulz and Dickschat, 2007
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a		Dickschat et al., 2007
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Aurantiaca Sg A15	n/a		Dickschat et al., 2005_5
Bacteria	Stigmatella Sp.	n/a		Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Pseudomonas Frederiksbergensis S04	LB medium	GC/MS	Yes
Bacteria	Pseudomonas Vranovensis R01	LB medium	GC/MS	Yes
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Salinispora Tropica CNB-440	seawater-based A1	GC/MS
Bacteria	Collimonas Fungivorans Ter331	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Collimonas Pratensis Ter91	sand supplemented with artificial root exudates	Headspace trapping/GC-MS
Bacteria	Paenibacillus Sp. P4	sand containing artificial root exudates	GC/MS	No
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Nannocystis Exedens Subsp. Cinnabarina Na C29	n/a	n/a
Bacteria	Stigmatella Aurantiaca DW4/3-1	n/a	n/a
Bacteria	Stigmatella Aurantiaca Sg A15	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a

5-pentyl-3H-furan-2-one

Compound Details

Synonymous names

PGAMJXWVUGDLRA-UHFFFAOYSA-N

MDN0631PBW

UNII-MDN0631PBW

CTK1G4919

SCHEMBL704205

3-nonen-4-olide

LP031849

4-Hydroxy-3-nonenoic acid lactone

DTXSID60199348

FEMA no. 4323

5-pentyl-3H-furan-2-one

5-Pentyl-2(3H)-furanone

5-Amyl-3H-furan-2-one

51352-68-2

5-n-pentyl-2,3-dihydro-2-furanone

2(3H)-Furanone, 5-pentyl-

5-Pentyl-3H-furan-2-one [FHFI]

5-(1-Pentyl)-3H-furan-2-one

IUPAC name

5-pentyl-3H-furan-2-one

SMILES

CCCCCC1=CCC(=O)O1

Inchi

InChI=1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6H,2-5,7H2,1H3

Formula

C₉H₁₄O₂

PubChem ID

10725569

Molweight

154.209

LogP

2.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

lactones heterocyclic compounds esters alkenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Melanosporum		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 Melanosporum			Yes

5-octyloxolan-2-one

Mass-Spectra

Compound Details

Synonymous names

GAMMA-DODECANOLACTONE

gamma-Dodecalactone

gamma-Laurolactone

WGPCZPLRVAWXPW-UHFFFAOYSA-N

gamma-Dodecalactone, analytical standard

gamma-Octyl-gamma-butyrolactone

4-Dodecanolide

4-Hydroxydodecanoic acid lactone

.gamma.-Dodecanolactone

.gamma. Dodecalactone

.gamma.-Dodecalactone

Dodecan-4-olide

gamma-Dodecalactone (natural)

.gamma.-Dodecanolide

AC1L28QX

5-octyltetrahydrofuran-2-one

gamma-n-Octyl-gamma-N-butyrolactone

Dodecanolide-1,4

M518

OR6023

CTK6D8244

5-octyl-2-oxolanone

4-Hydroxy-4-octylbutanoic acid lactone

5-octyloxolan-2-one

CHEMBL195215

SCHEMBL111041

NSC26511

LS-2707

Dodecanoic acid, .gamma.-lactone

DTXSID7047190

LP005558

A816525

WLN: T5OVTJ E8

NSC-26511

AN-19890

NSC 26511

TRA0044284

5-octyl-tetrahydro-furan-2-one

DSSTox_GSID_47190

MFCD00036499

LMFA07040042

DSSTox_RID_82186

DSSTox_CID_27190

ZX-AT010638

4-Hydroxydodecanoic acid, .gamma.-lactone

5-Octyl-dihydro-furan-2-one

.gamma.-Octyl-.gamma.-butyrolactone

BDBM50168008

DB-055522

DB-003478

ST51056531

AI3-35986

AKOS015904896

S14-0776

5-Octyldihydro-2(3H)-furanone

5-OCTYLDIHYDROFURAN-2(3H)-ONE

gamma-Dodecalactone, natural, >=98%, FG

FEMA No. 2400

(+/-)-delta-dodecanolactone

Dodecanoic acid, 4-hydroxy-, gamma-lactone

gamma-Dodecalactone, >=97%, FCC, FG

Tox21_302617

5-Octyldihydro-2(3H)-furanone #

5-Octyl-dihydrofuran-2(3H)-one

Dihydro-5-octyl-2(3H)-furanone

Dihydro-5-octylfuran-2(3H)-one

.gamma.-n-Octyl-.gamma.-N-butyrolactone

NCGC00256822-01

(+/-)-gamma-Octyl-gamma-butyrolactone

2305-05-7

EINECS 218-971-6

57084-18-1

(+/-)-4-Dodecanolide

CAS-2305-05-7

Dodecanoic acid, 4-hydroxy-, .gamma.-lactone

MolPort-003-925-080

2(3H)-Furanone, dihydro-5-octyl-

2-(3H)-Furanone, 5-octyldihydro-

(.+/-.)-4-n-Octylbutyrolactone

(+/-)-Dihydro-5-octyl-2(3H)-furanone

IUPAC name

5-octyloxolan-2-one

SMILES

CCCCCCCCC1CCC(=O)O1

Inchi

InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3

Formula

C₁₂H₂₂O₂

PubChem ID

16821

Molweight

198.306

LogP

3.76

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Lactone lactones esters heterocyclic compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 6545

MS-MS Spectrum 6547

MS-MS Spectrum 226630

MS-MS Spectrum 13219

MS-MS Spectrum 226629

MS-MS Spectrum 226631

MS-MS Spectrum 13217

MS-MS Spectrum 6546

MS-MS Spectrum 13218

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	Dickschat et al., 2005_4
Bacteria	Loktanella Sp. Bio-204	n/a	Dickschat et al., 2005_4
Bacteria	Dinoroseobacter Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Loktanella Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Stigmatella Sp.	n/a	Schulz and Dickschat, 2007
Bacteria	Streptomyces Spp.	n/a	Schulz and Dickschat, 2007

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Dinoroseobacter Shibae Strain DFL-27	n/a	n/a
Bacteria	Loktanella Sp. Bio-204	n/a	n/a
Bacteria	Dinoroseobacter Sp.	n/a	n/a
Bacteria	Loktanella Sp.	n/a	n/a
Bacteria	Stigmatella Sp.	n/a	n/a
Bacteria	Streptomyces Spp.	n/a	n/a

Results for: chemical Classification: heterocyclic compounds

6-heptylpyran-2-one

Compound Details

mVOC Specific Details

2-methyl-6-propan-2-ylpyrazine

Compound Details

mVOC Specific Details

6-pentylpyran-2-one

Compound Details

mVOC Specific Details

6-propylpyran-2-one

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

7,9-ditert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

5-ethyloxolan-2-one

Compound Details

mVOC Specific Details

1-benzothiophene

Compound Details

mVOC Specific Details

2-benzothiophene

Compound Details

mVOC Specific Details

5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

Oxolan-2-one

Compound Details

mVOC Specific Details

2H-furan-5-one

Compound Details

mVOC Specific Details

7-methyl-1,6-dioxaspiro[4.5]decane

Compound Details

mVOC Specific Details

5-hexyloxolan-2-one

Compound Details

mVOC Specific Details

4-methyloxolan-2-one

Compound Details

mVOC Specific Details

5-methyloxolan-2-one

Compound Details

mVOC Specific Details

5-pentyl-3H-furan-2-one

Compound Details

mVOC Specific Details

5-octyloxolan-2-one

Compound Details

mVOC Specific Details

Results for:
chemical Classification: heterocyclic compounds