Results for:
Species: Penicillium roqueforti

Signature

2-methylpropan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isopropylcarbinol

isobutylalcohol

Isobutylalkohol

Alcool isobutylique

Isobutanol

1-Hydroxymethylpropane

Fermentation butyl alcohol

Isobutanol, Spectrophotometric Grade

Isobutyl alcohol|

ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

ISOBUTYL ALCOHOL

NATURAL ISOBUTYL ALCOHOL

2-methylpropanoI

2-Methylpropanol

Butanol-iso

IBl

iso butanol

iso-butanol

Isobutanol or isobutyl alcohol

i-Butanol

Isobutyl Alcohol Reagent ACS

2-Methylpropyl alcohol

5OZ

AC1L1MSV

AC1Q1PQD

Iso-butyl alcohol

i-Butyl alcohol

Isobutylalkohol [Czech]

2-Methyl propanol

2-methyl-propanol

Isobutanol, HPLC Grade

Alcool isobutylique [French]

2-Methylpropanol-1

iso-C4H9OH

Isobutyl alcohol (natural)

HSDB 49

Isobutyl Alcohol (Fragrance Grade)

KSC377G2F

UNII-WB09NY83YA component ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

2-methyl-l-propanol

ACMC-209pff

NSC5708

UN1212

56F9Z98TEM

CTK2H7322

HMDB06006

I0094

Z1849

2-Methyl-1-propanol

2-Methylpropan-1-ol

ACT03408

BIDD:ER0628

CHEMBL269630

Methyl-2 propanol-1

RL05045

2-methyl-1-propanyl alcohol

C14710

CCRIS 2300

LTBB002055

RCRA waste number U140

UNII-56F9Z98TEM

DTXSID0021759

FEMA Number 2179

LS-1756

NSC 5708

NSC-5708

OR000149

OR250242

OR328314

Propanol, 2-methyl-

UN 1212

WLN: Q1Y1&1

2-Methyl-1-propanol, analytical standard

CHEBI:46645

DSSTox_CID_1759

PROPOXY, 2-METHYL-

ZINC1687155

2-methyl-propan-1-ol

AN-42121

ANW-37225

CJ-27908

DSSTox_GSID_21759

KB-25207

TRA0023784

DSSTox_RID_76310

LMFA05000100

MFCD00004740

ZINC01687155

AI3-01777

RTR-025160

TR-025160

AKOS000118740

J-509912

RCRA waste no. U140

1-Propanol, 2-methyl-

BRN 1730878

FEMA No. 2179

FT-0627343

78-83-1

I14-19788

Z955123524

Tox21_201214

Alcohols, C8-13-iso-

F0001-2058

Isobutyl alcohol, ACS reagent, >=99.0%

2-Methyl-1-propanol, 99%

CAS-78-83-1

Isobutyl alcohol, >=99%, FCC, FG

MCULE-6294327194

NCGC00091851-01

NCGC00091851-02

NCGC00258766-01

2-Methyl-1-propanol, United States Pharmacopeia (USP) Reference Standard

EINECS 201-148-0

EINECS 273-552-5

68989-27-5

821-EP2269986A1

821-EP2274983A1

821-EP2284157A1

821-EP2287152A2

821-EP2305825A1

821-EP2308857A1

821-EP2380568A1

Isobutyl alcohol, natural, >=99%, FCC, FG

Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]

2-Methyl-1-propanol, 99.5%

2-Methyl-1-propanol, LR, >=99%

MolPort-001-785-833

2-Methyl-1-propanol, AR, 99%

2-Methyl-1-propanol, ACS spectrophotometric grade, >=99.0%

28287-EP2270012A1

28287-EP2270013A1

28287-EP2272849A1

28287-EP2275423A1

28287-EP2280005A1

28287-EP2289509A2

28287-EP2289884A1

28287-EP2289892A1

28287-EP2292576A2

28287-EP2292613A1

28287-EP2295424A1

28287-EP2298313A1

28287-EP2298751A2

28287-EP2301919A1

28287-EP2305033A1

28287-EP2305254A1

28287-EP2305625A1

28287-EP2305647A1

28287-EP2305681A1

28287-EP2305825A1

28287-EP2308849A1

28287-EP2308850A1

28287-EP2308864A1

28287-EP2311801A1

28287-EP2311802A1

28287-EP2311803A1

28287-EP2311821A1

28287-EP2311838A1

28287-EP2314577A1

28287-EP2371814A1

28287-EP2374780A1

28287-EP2374781A1

28287-EP2377844A2

45218-EP2292616A1

45218-EP2311821A1

74956-EP2275411A2

74956-EP2275414A1

74956-EP2281821A1

74956-EP2298763A1

74956-EP2305254A1

74956-EP2305667A2

74956-EP2308838A1

74956-EP2374780A1

74956-EP2374781A1

2-Methyl-1-propanol, anhydrous, 99.5%

Isobutanol or isobutyl alcohol [UN1212] [Flammable liquid]

13259-29-5 (hydrochloride salt)

3453-79-0 (aluminum salt)

2-Methyl-1-propanol, ACS reagent, >=99.0%

2-Methyl-1-propanol, JIS special grade, >=99.0%

2-Methyl-1-propanol, for HPLC, 99.5%

2-Methyl-1-propanol, SAJ first grade, >=99.0%

4-01-00-01588 (Beilstein Handbook Reference)

Isobutanol, ACS, 99.0% min. 500ml

2-Methyl-1-propanol, reag. ISO, 99%, UV HPLC spectroscopic

7425-80-1 (titanium(+4) salt)

2-Methyl-1-propanol, BioUltra, for molecular biology, >=99.5% (GC)

2-Methyl-1-propanol, p.a., ACS reagent, 99.0%

2-Methyl-1-propanol, puriss. p.a., ACS reagent, >=99.5% (GC)

InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H

2-Methyl-1-propanol, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99% (GC)

Microorganism:

Yes

IUPAC name

2-methylpropan-1-ol

SMILES

CC(C)CO

Inchi

InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Formula

(CH₃)₂CHCH₂OH

PubChem ID

6560

Molweight

74.123

LogP

0.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols

mVOC Specific Details

Volatilization

The Henry's Law constant for isobutyl alcohol is 9.78X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl alcohol 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 3.3 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 27 days(SRC). Isobutyl alcohol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl alcohol is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 10.4 mm Hg at 25 deg C(3).
Literature: (1) Snider JR, Dawson; J Geophys Res 90: 3797-3805 (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 Washington, DC: Taylor and Francis (1989)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl alcohol can be estimated to be 2.9(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl alcohol 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 June 10, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)

Vapor Pressure

Pressure	Reference
10.4 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

1D-NMR-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Bacillus Amyloliquefaciens IN937a	n/a		Lee et al., 2012
Bacteria	Bacillus Subtilis GB03	n/a		Lee et al., 2012
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Tuber Simonea	None	None	March et al., 2006
Fungi	Tuber Aestivum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Brumale	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Melanosporum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Mesentericum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Miesentericum	None	None	March et al., 2006
Fungi	Tuber Rufum	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Tuber Simonea	n/a	Ayme Truffe of Grignan, 26230 France	March et al., 2006
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010
Fungi	Phoma Sp.	n/a		Strobel et al., 2014
Fungi	Phomopsis Sp.	na	endophyte of Odontoglossum sp.	Singh et al., 2011
Fungi	Penicillium Glabrum		compost	Fischer et al. 2054
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2014
Bacteria	Serratia Spp. B2675	n/a		Bruce et al., 2004
Bacteria	Serratia Spp. B675	n/a		Bruce et al., 2004
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Antibioticus ETH 22014	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Coelicolor DSM 40233	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus ATCC 23345	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Griseus IFO 13849	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus NRRL 8171	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 6445	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Olivaceus ETH 7437	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Rishiriensis AMI 224	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermoactinomyces Vulgaris DSM 43016	na	soil	Wilkins, 1996
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Aspergillus Candidus		compost	Fischer et al. 2054
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Geotrichium Candidum			SchnÃ¼rer et al. 1999
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2054
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Roqueforti			SchnÃ¼rer et al. 1999
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
Fungi	Rhizoctonia Solani AG2-2 IIIB		collection of the Sugar Beet Research Institute, Bergen op Zoom, The Netherlands	Cordovez et al. 2017
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae Y1001	n/a		Bruce et al., 2004
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Tuber Aestivum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Borchii	n/a	Prof. MattiaProf. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region Bentivenga (UniversitÃƒÂ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Brumale	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Excavatum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Tuber Indicum	n/a		Splivallo et al., 2007
Fungi	Tuber Melanosporum	n/a		Splivallo et al., 2007
Fungi	Xylaria Sp.	phytotoxic on the seed germination, root elongation and seedling respiration of Am. Hypochondriacus and S. lycopersicum	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2012
Fungi	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Bacteria	Actinomycetes Spp.	n/a		Schulz and Dickschat, 2007
Bacteria	Leuconostoc Lactis CIRM1451	na	cow cheese	PogaÄiÄ‡ et al., 2016
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2054
Fungi	Emericella Nidulans		compost	Fischer et al. 2054
Fungi	Penicillium Brevicompactum		compost	Fischer et al. 2054
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2054
Fungi	Penicillium Crustosum		compost	Fischer et al. 2054
Fungi	Penicillium Cyclopium		compost	Fischer et al. 2054
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Lactobacillus Casei NCIB 8010	n/a		Tracey and Britz, 1989
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a		Tracey and Britz, 1989
Bacteria	Lactococcus Lactis DSM 20202	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Cremoris DSM 20346	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos B66	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 19	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 30	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 36	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 37D	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos 7B	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20252	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20255	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos DSM 20257	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Oenos Lc5x	n/a		Tracey and Britz, 1989
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a		Tracey and Britz, 1989
Bacteria	Pediococcus Damnosus DSM 20331	n/a		Tracey and Britz, 1989
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)		DSMZ	Weikl et al. 2016
Fungi	Boletus Variegatus	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Chalaropsis Thielaviodes			Collins 1960
Fungi	Fomes Sp.	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Saccharomyces Cerevisiae	Inhibited growth and sporulation of Aspergillus niger.		Stotzky and Schenk, 1976
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Bacillus Amyloliquefaciens IN937a	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Bacillus Subtilis GB03	Tryptic soy agar	SPME coupled with GC-MS
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-MS
Fungi	Tuber Simonea	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Aestivum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Brumale	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Melanosporum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Mesentericum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Miesentericum	None	Pressure balanced head-space sampling and GC/TOF-MS	No
Fungi	Tuber Rufum	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Tuber Simonea	n/a	Pressure balanced head-space sampling and GC/TOF-MS
Fungi	Ascocoryne Sarcoides NRRL 50072	Minimal medium	PTR-MS and SPME GC-MS
Fungi	Muscodor Albus CZ-620	n/a	Headspace sampler/GC-MS
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes
Fungi	Phoma Sp.	n/a	Solid phase microextraction (SPME)
Fungi	Phomopsis Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Serratia Spp. B2675	n/a	n/a
Bacteria	Serratia Spp. B675	n/a	n/a
Bacteria	Streptomyces Albidoflavus AMI 246	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Antibioticus CBS 659.68	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Antibioticus ETH 22014	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Aureofaciens ETH 13387	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Aureofaciens ETH 28832	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Coelicolor ATCC 21666	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Coelicolor DSM 40233	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Diastatochromogenes ETH 18822	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Diastatochromogenes IFO 13814	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus ATCC 23345	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Griseus IFO 13849	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Hirsutus ETH 1666	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Murinus NRRL 8171	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Olivaceus ETH 6445	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Olivaceus ETH 7437	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Rishiriensis AMI 224	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	Emmerson's yeast starch agar	Headspace trapping, GC-FID/GC-MS
Bacteria	Thermoactinomyces Vulgaris DSM 43016	Nutrient agar CM3	GC/MS
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Geotrichium Candidum	malt extract agar with 0.5-1.0% acetic acid,Aspergillus flavus and parasiticus agar (AFPA),dichloran rose bengal yeast extract sucrose agar (DRYES)	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Mortierella Isabellina	malt extact agar	diethyl extraction, GC-MS	no
Fungi	Paecilomyces Variotii	yest extract sucrose	Tenax/GC-MS	no
Fungi	Paecilomyces Variotii Bain	DG18,MEA	GC/MS
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Penicillium Roqueforti	malt extract agar with 0.5-1.0% acetic acid	TenaxGC,Chromosorb,HS-SPME, GC-MS	no
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
Fungi	Rhizoctonia Solani AG2-2 IIIB	Potato Dextrose Agar1	Tenax TA / TDGC-MS	yes
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae Y1001	n/a	n/a
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Tuber Aestivum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Borchii	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Tuber Brumale	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)
Fungi	Tuber Indicum	n/a	n/a
Fungi	Tuber Melanosporum	n/a	n/a
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Fungi	Ampelomyces Sp. F-a-3	na	SPME-GC/MS	No
Fungi	Phoma Sp. GS8-3	na	SPME-GC/MS	No
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Leuconostoc Lactis CIRM1451	curd-based broth medium	GC/MS	Yes
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Brevicompactum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Cyclopium	yest extract sucrose	Tenax/GC-MS	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Lactobacillus Casei NCIB 8010	n/a	n/a
Bacteria	Lactobacillus Plantarum NCIB 6376	n/a	n/a
Bacteria	Lactococcus Lactis DSM 20202	n/a	n/a
Bacteria	Leuconostoc Cremoris DSM 20346	n/a	n/a
Bacteria	Leuconostoc Dextranicum DSM 20484	n/a	n/a
Bacteria	Leuconostoc Mesenteroides DSM 20343	n/a	n/a
Bacteria	Leuconostoc Oenos B66	n/a	n/a
Bacteria	Leuconostoc Oenos 19	n/a	n/a
Bacteria	Leuconostoc Oenos 30	n/a	n/a
Bacteria	Leuconostoc Oenos 36	n/a	n/a
Bacteria	Leuconostoc Oenos 37D	n/a	n/a
Bacteria	Leuconostoc Oenos 7B	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20252	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20255	n/a	n/a
Bacteria	Leuconostoc Oenos DSM 20257	n/a	n/a
Bacteria	Leuconostoc Oenos Lc5x	n/a	n/a
Bacteria	Leuconostoc Paramesenteroides DSM 20288	n/a	n/a
Bacteria	Pediococcus Damnosus DSM 20331	n/a	n/a
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)	malt extract agar	SBSE-GC-MS	no
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Chalaropsis Thielaviodes			no
Fungi	Fomes Sp.	n/a	n/a
Fungi	Saccharomyces Cerevisiae	n/a	n/a
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no

3-methylbutyl Butanoate

Mass-Spectra

Compound Details

Synonymous names

isoamylbutyrate

ISOPENTYL BUTANOATE

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

Isopentyl butyrate

Isoamyl butanoate

Butyric acid isoamylester

3-methylbutylbutanoat

Isoamyl butyrate

Isoamyl butylate

Nat.isoamyl Butyrate

Butyric acid isoamyl

Isopentyl-n-butyrate

butyric acid isopentyl ester

Isoamyl butyrate, analytical standard

Isoamyl n-Butyrate

Isoamyl-n-butyrate

iso amyl butanoate

Isopentyl alcohol, butyrate

3-Methylbutyl butanoate

Iso Amyl Butyrate Natural

Iso-amyl butyrate

AC1L1PKF

Butyric Acid Isoamyl Ester

3-Methylbutyl butyrate

butanoic acid 3-methylbutyl ester

iso-Amyl n-butyrate

3-Methylbutyl n-butyrate

Butyric acid, isopentyl ester

ACMC-1BO1Y

Isoamyl butyrate (natural)

KSC176S3H

AC1Q66J8

NSC6548

1413AA

CTK0H6933

B0760

Butanoic acid, 3-methylbutyl ester

505AFM77VU

SCHEMBL112594

3-Methyl-1-butyl butanoate

CCRIS 6556

UNII-505AFM77VU

DTXSID3042059

SBB061109

OR198515

OR034318

NSC-6548

NSC 6548

LS-2364

CHEMBL3187370

Jsp000574

AK114198

A801410

ZINC1693597

CHEBI:87422

ANW-15326

AN-22421

EBD2210699

CJ-28358

AJ-30211

DSSTox_GSID_42059

CJ-06553

KB-52712

DSSTox_CID_22059

DSSTox_RID_79909

MFCD00044888

LMFA07010574

ZINC01693597

ST24030796

KB-254449

RTR-001242

ST50824694

TR-001242

AI3-06126

ACM51115641

I14-2591

AKOS015907968

FT-0627328

FEMA No. 2060

BRN 1702557

Tox21_300384

NSC 6548 (Related)

106-27-4

Isoamyl butyrate, >=98%, FCC, FG

NCGC00254545-01

NCGC00248015-01

MCULE-8558213018

EINECS 203-380-8

CAS-106-27-4

Isoamyl butyrate, natural, >=98%, FCC, FG

WE(4:0(3Me)/4:0)

InChI=1/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H

Microorganism:

Yes

IUPAC name

3-methylbutyl butanoate

SMILES

CCCC(=O)OCCC(C)C

Inchi

InChI=1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

Formula

C₉H₁₈O₂

PubChem ID

7795

Molweight

158.241

LogP

2.68

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Esters carboxylic acids

mVOC Specific Details

MS-Links

MS-MS Spectrum 134549

MS-MS Spectrum 75005

MS-MS Spectrum 134547

MS-MS Spectrum 134548

MS-MS Spectrum 75004

MS-MS Spectrum 75003

1D-NMR-Links

1D NMR Spectrum 2087 - JEOL 400 MHz 1H NMR

1D NMR Spectrum 2781 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Klebsiella Pneumoniae		clinical isolate,bacteremic patients	Rees et al. 2017
Bacteria	Klebsiella Sp.	n/a		Schulz and Dickschat, 2007
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method
Bacteria	Klebsiella Pneumoniae	BHI, LB, MHB, TSB	SPME / GCxGC-TOFMS
Bacteria	Klebsiella Sp.	n/a	n/a
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

Compound Details

Synonymous names

OPFTUNCRGUEPRZ-QLFBSQMISA-N

AC1OCFDE

beta-Elemen

BETA-ELEMENE

Levo-beta-elemene

2QG8CX6LXD

UNII-2QG8CX6LXD

8064AH

SDP-111

CHEMBL448502

C17094

CHEBI:62855

ZINC14096289

E- .beta.-Elemene

2,4-Diisopropenyl-1-methyl-1-vinylcyclohexane

(-)-beta-Elemene

Epitope ID:153551

AKOS028108977

(-)-beta-Elemene, analytical standard

515-13-9

beta-Elemene, (-)-

33880-83-0

20296-36-0

11033-44-6

154028-29-2

1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-cyclohexane

(1S,2S,4R)-2,4-diisopropenyl-1-methyl-1-vinylcyclohexane

(1S,2S,4R)-(-)-1-methyl-1-vinyl-2,4-diisopropenylcyclohexane

Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-, (1S,2S,4R)-

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-di(prop-1-en-2-yl)cyclohexane

(1S,2S,4R)-1-methyl-2,4-di(prop-1-en-2-yl)-1-vinylcyclohexane

Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-

Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S-(1-alpha,2-beta,4-beta))-

Microorganism:

Yes

IUPAC name

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

SMILES

CC(=C)C1CCC(C(C1)C(=C)C)(C)C=C

Inchi

InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1

Formula

C₁₅H₂₄

PubChem ID

6918391

Molweight

204.357

LogP

4.74

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes Alkenes

mVOC Specific Details

MS-Links

MS-MS Spectrum 150954

MS-MS Spectrum 150956

MS-MS Spectrum 88262

MS-MS Spectrum 88260

MS-MS Spectrum 150955

MS-MS Spectrum 88261

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Trichoderma Atroviride			Crutcher et al., 2013
Fungi	Trichoderma Reesei			Crutcher et al., 2013
Fungi	Trichoderma Virens			Crutcher et al., 2013
Fungi	Laccaria Bicolor S238N	na	na	Ditengou et al., 2015
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Aspergillus Ustus	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Penicillium Decumbens	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Periconia Britannica	na	water damaged buildings, Belgium	Polizzi et al., 2012
Bacteria	Streptomyces Citreus	n/a		Schulz and Dickschat, 2007
Fungi	Aspergillus Ustus			Polizzi et al., 2012
Fungi	Periconia Britannica			Polizzi et al., 2012
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)		DSMZ	Weikl et al. 2019

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	No
Fungi	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Reesei	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS	no
Fungi	Laccaria Bicolor S238N	modified Pachlewski medium	capillary gas chromatography, GC/MS	Yes
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus MAJ	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Paxillus Involutus NAU	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Ustus	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Penicillium Decumbens	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Periconia Britannica	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Bacteria	Streptomyces Citreus	n/a	n/a
Fungi	Aspergillus Ustus	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Fungi	Periconia Britannica	malt extract agar (MEA), wallpaper, plasterboard	SPME/GC-MS
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres
Fungi	Alternaria Alternata(Fr.)Keissler (DSMZ 62006) Coculture With Fusarium Oxysporum F. Aechmeae(Fr.)Schltdl. (DSMZ 62297)	malt extract agar	SBSE-GC-MS	no

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

Compound Details

Synonymous names

alpha-Chamigrene

AC1L9CNK

C09635

OR238946

CHEBI:10220

DTXSID40331805

19912-83-5

SPIRO[5.5]UNDECA-1,8-DIENE,1

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene

Microorganism:

Yes

IUPAC name

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

SMILES

CC1=CCC2(CC1)C(=CCCC2(C)C)C

Inchi

InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1

Formula

C₁₅H₂₄

PubChem ID

442351

Molweight

204.357

LogP

4.47

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Xylaria Sp.	na	Haematoxylon brasiletto, Morelos, Mexico	SÃ¡nchez-Ortiz et al., 2016
Fungi	Piptoporus Betulinus	na	Sachsenwald near Hamburg	RÃ¶secke et al., 2000
Fungi	Penicillium Decumbens	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Xylaria Sp.	PDA medium	SPME-GC/MS	Yes
Fungi	Piptoporus Betulinus	na	GC/MS	No
Fungi	Penicillium Decumbens	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

Mass-Spectra

Compound Details

Synonymous names

OZQAPQSEYFAMCY-UHFFFAOYSA-N

AC1L1UJH

epi-a-Selinene

AC1Q29Z4

3,11-Eudesmadiene

CTK4I9844

OR050748

OR089935

OR272495

7-epi-.alpha.-Selinene

7-epi--.alpha.-selinene

2-Isopropenyl-4a,8-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Naphthalene, 3,4,4a,5,6,7,8,8a-octahydro-7-isopropylene-1,4a-dimethyl-

5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

NAPHTHALENE 1 2 3 4 4A 5 6 8A-OCTAHYDRO-4A 8-DIMETHYL-2-(1-METHYLETHENYL)- (2R 4AR 8AR)-

Naphthalene,1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aR,8aR)-

Microorganism:

IUPAC name

5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

SMILES

CC1=CCCC2(C1CC(CC2)C(=C)C)C

Inchi

InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3

Formula

C₁₅H₂₄

PubChem ID

10123

Molweight

204.357

LogP

4.52

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

MS-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Compound Details

Synonymous names

Valencene

Valencen

Valencene (natural)

Valencene, 80%

V0117

C17277

96H21P91IG

CHEMBL3186909

Valencene, natural, >=65%

OR020766

DTXSID8047052

AK542447

ZINC1734352

CHEBI:61700

(+)-Valencene

UNII-96H21P91IG

DSSTox_GSID_47052

CJ-29510

DSSTox_RID_82070

MFCD00075884

ZINC01734352

DSSTox_CID_27052

C-54644

(+)-Valencene, analytical standard

NSC 148969

AKOS027460688

FEMA No. 3443

Tox21_302397

4alpha,10alpha-Dimethyl-6beta-isopropyl-delta1,9-octalin

Ambap4630-07-3

4630-07-3

NCGC00256249-01

EINECS 225-047-6

20479-02-1

CAS-4630-07-3

(+)-Valencene, technical, >=70%

4alpha,10alpha-Dimethyl-6beta-isopropyl-.DELTA.1,9-octalin

ent-7betaH-eremophila-10(1),11-diene

4Betah,5alpha-eremophila-1(10),11-diene

4betaH,5alpha-Eremophila-1(10),11-diene (8CI)

(3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1R,7R,8aS)-

Naphthalene, 1,2,3,5,6,7,8,8A-octahydro-1,8A-dimethyl-7-(1-methylethenyl)-, (1R-(1alpha,7beta,8aalpha))-

1,2,3,5,6,7,8,8a-Octahydro-1,8A-dimethyl-7-(1-methylethenyl)naphthalene, (1R-(1alpha,7beta,8aalpha))-

(3R,4aS,5R)-4a,5-dimethyl-3-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

(1R-(1alpha,7beta,8alpha))-1,2,3,5,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylvinyl)naphthalene

Microorganism:

Yes

IUPAC name

(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

SMILES

CC1CCC=C2C1(CC(CC2)C(=C)C)C

Inchi

InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

Formula

C₁₅H₂₄

PubChem ID

9855795

Molweight

204.357

LogP

4.52

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Muscodor Albus I-41. 3s	n/a	obtained from limbs of vine	Atmosukarto et al., 2005
Fungi	Muscodor Fengyangensis (ZJLQ024)	n/a	Zhejiang Province of Southeast China	Zhang et al., 2010
Fungi	Muscodor Fengyangensis (ZJLQ070)	n/a	Zhejiang Province of Southeast China	Zhang et al., 2010
Fungi	Muscodor Fengyangensis (ZJLQ151)	n/a	Zhejiang Province of Southeast China	Zhang et al., 2010
Fungi	Muscodor Fengyangensis (ZJLQ374)	n/a	Zhejiang Province of Southeast China	Zhang et al., 2010
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003
Fungi	Periconia Britannica	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Muscodor Albus I-41. 3s	Potato dextrose agar (PDA)	SPME - GC - MS - culture 12 days old
Fungi	Muscodor Fengyangensis (ZJLQ024)	potato dextrose agar	The MVOCs emitted by the mycelia of Muscodor were investigated by Solid phase microextraction/Gas chromatograph/Mass spectra (SPME/GC/MS).
Fungi	Muscodor Fengyangensis (ZJLQ070)	potato dextrose agar	The MVOCs emitted by the mycelia of Muscodor were investigated by Solid phase microextraction/Gas chromatograph/Mass spectra (SPME/GC/MS).
Fungi	Muscodor Fengyangensis (ZJLQ151)	potato dextrose agar	The MVOCs emitted by the mycelia of Muscodor were investigated by Solid phase microextraction/Gas chromatograph/Mass spectra (SPME/GC/MS).
Fungi	Muscodor Fengyangensis (ZJLQ374)	potato dextrose agar	The MVOCs emitted by the mycelia of Muscodor were investigated by Solid phase microextraction/Gas chromatograph/Mass spectra (SPME/GC/MS).
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres
Fungi	Periconia Britannica	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS

3-methylbutyl 2-methylpropanoate

Mass-Spectra

Compound Details

Synonymous names

Isopentylisobutyrate

Isopentyl isobutanoate

Isopentyl isobutyrate

Isoamyl isobutyrate

Isoamyl isobutanoate

VFTGLSWXJMRZNB-UHFFFAOYSA-N

Isobutyric acid isoamyl

Isopentyl 2-methylpropanoate

Isoamyl 2-methylpropanoate

Isobutyric Acid Isoamyl Ester

3-Methylbutyl isobutyrate

Isopentyl alcohol, isobutyrate

AC1LAT2Q

Isopentyl 2-methylpropanoate #

Isobutyric acid, isopentyl ester

iso-Amyl iso-butyrate

3-Methylbutyl 2-methylpropanoate

3-Methylbutyl 2-methylpropionate

RF0ZT103EG

M579

KSC492K9F

UNII-RF0ZT103EG

iso amyl 2-methyl propanoate

2-methylpropanoic acid 3-methylbutyl ester

I0676

CTK3J2592

SCHEMBL351059

3-Methyl-1-butyl isobutyrate

3-Methylbutyl 2-methylpropanoate (natural)

DTXSID0062131

OR011176

OR191435

ZINC2515951

ACMC-20979f

A814610

CHEBI:87537

Isoamyl isobutyrate, >=98%, FG

ANW-13681

CJ-08714

CC-29664

LMFA07010572

C-34514

MFCD00053719

ZINC02515951

ST50824699

AI3-33583

RT-000793

I14-2592

AKOS015907978

FEMA No. 3507

FT-0627322

2050-01-3

MCULE-3390836356

Propanoic acid, 2-methyl-, 3-methylbutyl ester

EINECS 218-078-1

MolPort-003-960-132

Isoamyl isobutyrate, natural, 98%, 70% isoamyl isobutyrate basis, FG

WE(4:0(3Me)/3:0(2Me))

InChI=1/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H

Microorganism:

Yes

IUPAC name

3-methylbutyl 2-methylpropanoate

SMILES

CC(C)CCOC(=O)C(C)C

Inchi

InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3

Formula

C₉H₁₈O₂

PubChem ID

519786

Molweight

158.241

LogP

2.78

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

mVOC Specific Details

MS-Links

MS-MS Spectrum 56346

MS-MS Spectrum 56347

MS-MS Spectrum 111738

MS-MS Spectrum 111739

MS-MS Spectrum 111740

MS-MS Spectrum 56348

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Indicum		T. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China).	Splivallo et al., 2007b
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
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Indicum			Yes
Fungi	Tuber Melanosporum	n/a	Headspace solid-phase microextraction (HS-SPME) combined with GC-MS
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

2-methylpropyl 2-methylpropanoate

Mass-Spectra

Compound Details

Synonymous names

Isobutylisobutyrate

Isobutylester kyseliny isomaselne

Isobutyl isobutanoate

2-methylpropylisobutyrate

Isobutyl isobutyrate

RXGUIWHIADMCFC-UHFFFAOYSA-N

Isobutyl Isobutyrate Reagent Grade

Isobutyric acid isobutyl

Isobutyl 2-methylpropanoate

2-METHYLPROPYL ISOBUTYRATE

Isobutyric Acid Isobutyl Ester

AC1L1OKA

2-Methylpropyl 2-methylpropanoate

Isobutylester kyseliny isomaselne [Czech]

2-Methylpropyl 2-methylpropionate

Isobutyl isobutyrate (natural)

Isobutyric acid, isobutyl ester

iso-butyl iso-butyrate

AC1Q62SL

Isobutyl isobutyrate, >=98%

Isobutyl ester of 2-methylpropanoic acid

Isobutyl isobutyrate, >=97%

KSC486S2D

UN2528

NSC6538

SCHEMBL41548

CTK3I6921

I0316

EBD37433

Isobutyl isobutyrate, United States Pharmacopeia (USP) Reference Standard

RL06097

ZINC391110

Isobutyl isobutyrate, natural, >=97%

HSDB 5311

Y495J99R5D

SBB061112

OR381855

OR001002

UN 2528

NSC-6538

NSC 6538

ZB011952

DTXSID6026612

FEMA Number 2189

CHEMBL3188433

2-Methyl-1-propyl 2-methylpropanoate

UNII-Y495J99R5D

ACMC-209s95

DSSTox_CID_6612

ANW-40887

AN-24466

DSSTox_GSID_26612

CJ-03470

LS-84403

DSSTox_RID_78163

ZINC00391110

MFCD00008916

LMFA07010566

ACN-S002415

AI3-06122

TR-033122

KB-173823

RTR-033122

ST50823923

AKOS015837515

I14-5875

BRN 1701355

FEMA No. 2189

FT-0627346

97-85-8

Isobutyl isobutyrate, 98% 250ml

Tox21_201573

CAS-97-85-8

Propanoic acid, 2-methyl-, 2-methylpropyl ester

Isobutyl isobutyrate [UN2528] [Flammable liquid]

NCGC00259122-01

NCGC00249072-01

MCULE-3562975466

EINECS 202-612-5

Isobutyl isobutyrate [UN2528] [Flammable liquid]

MolPort-001-785-832

WLN: 1Y1 & VO1Y1 & 1

4-02-00-00847 (Beilstein Handbook Reference)

WE(3:0(2Me)/3:0(2Me))

InChI=1/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H

Microorganism:

Yes

IUPAC name

2-methylpropyl 2-methylpropanoate

SMILES

CC(C)COC(=O)C(C)C

Inchi

InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

Formula

C₈H₁₆O₂

PubChem ID

7351

Molweight

144.214

LogP

2.41

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

mVOC Specific Details

Volatilization

Based upon a water solubility of 1000 mg/L(1) and a vapor pressure of 4.33 mm Hg at 25 deg C(2), the Henry's Law constant for 2-methylpropyl isobutyrate can be estimated to be 8.22X10-4 atm cu m/mole; a Henry's Law constant of this magnitude indicates that volatilization from environmental waters is important, but may not be rapid(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep flowing 1 m/sec with a wind velocity of 3 m/sec) can be estimated to be about 4.8 hours(3,SRC). The volatilization half-life from a model environmental pond (2 meters deep) can be estimated to be about 3 days(4,SRC). 2-Methylpropyl isobutyrate has a relatively high vapor pressure(2) which suggests that evaporation from dry surfaces will occur(SRC).
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Park Ridge NJ: Noyes Data Corp p. 815 (1991) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation NY: Hemisphere Pub Corp (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods Washington, DC: Amer Chem Soc pp. 15-15 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)

Soil Adsorption

Based upon a water solubility of 1000 mg/L at 20 deg C(1), the Koc for 2-methylpropyl isobutyrate can be estimated to be 98 from a linear regression-derived equation(2,SRC). This Koc estimation indicates high soil mobility(3).
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Park Ridge NJ: Noyes Data Corp p. 815 (1991) (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: 23 (1983)

Vapor Pressure

Pressure	Reference
4.33 mm Hg at 25 deg C.	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation NY: Hemisphere Pub Corp (1989)

MS-Links

MS-MS Spectrum 55354

MS-MS Spectrum 110487

MS-MS Spectrum 110488

MS-MS Spectrum 55355

MS-MS Spectrum 55353

MS-MS Spectrum 110489

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy) and in the fortywoodland of the Basilicata region	Mauriello et al., 2004
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003
Fungi	Muscodor Crispans		Wild pineapple plant, Ananas ananassoides	Mitchell et al., 2010

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres
Fungi	Muscodor Crispans	potato dextrose agar	SPME-GC-MS	Yes

1-methyl-4-propan-2-ylbenzene

Mass-Spectra

Compound Details

Synonymous names

p-Isopropylmethylbenzene

p-Methylisopropylbenzene

4-Methylisopropylbenzene

Paracymene

Paramethyl-isopropyl-benzene

Camphogen

Dolcymene

HFPZCAJZSCWRBC-UHFFFAOYSA-N

p-Isopropyltoluene

Paracymol

CYMENE

P- Isopropylmethylbenzene

4-Isopropyltoluene

4-Isopropyltoluene|

Cymol

p-Methylcumene

PARACYMENE PF

4-Isopropylbenzyl radical

4-Isopropyltoluol

4-methyl isopropylbenzene

MML

p-Isopropyltoluene, analytical standard

para cymene

Para-cymene

AC1L1OTG

AC1MR1RS

p-Cimene

P-CYMENE

p-Cymol

4-iso-Propyltoluene

p-methyl cumene

p-methyl-Cumene

4-Cymene

4-methyl isopropyl benzene

2-p-Tolylpropane

4-Cymol

p-Cymene, analytical standard

1-Isopropyl-4-methylbenzene

1-Methyl-4-isopropylbenzene

4-Isopropyl-1-methylbenzene

4-Methyl-1-isopropylbenzene

KSC555A9F

ACMC-209sea

NSC4162

1G1C8T1N7Q

CTK4F5092

HMDB05805

S0664

1-isopropyl-4-methyl-Benzene

1-Methyl-4-isopropyl benzene

CHEMBL442915

Cymene, p-

UNII-830CI19HHD component HFPZCAJZSCWRBC-UHFFFAOYSA-N

Benzene,methyl(1-methylethyl)-

bmse000503

C06575

Cumene, p-methyl-

HSDB 5128

UNII-1G1C8T1N7Q

ZINC968246

AK105981

BT000135

DTXSID3026645

LS-2649

NSC 4162

NSC-4162

OR034341

OR109743

OR240709

SBB060399

ZB015527

4-methyl-1-(methylethyl)benzene

CHEBI:28768

DSSTox_CID_6645

Methyl-4-(1-methylethyl)benzene

p-Cymene, 99%

AJ-24581

AN-24528

ANW-41072

CJ-04640

DSSTox_GSID_26645

DSSTox_RID_78172

MFCD00008893

ZINC00968246

AI3-02272

KB-192943

p-Cymene, certified reference material, TraceCERT(R)

ST51046586

TR-030492

1-methyl-4-propan-2-ylbenzene

AKOS000121521

benzene, 1-methyl-4-methylethyl-

W-100013

Benzene, 1-isopropyl-4-methyl-

FEMA No. 2356

FT-0689324

1-(1-methylethyl)-4-methylbenzene

1-Methyl-4-(1-methylethyl)benzene

99-87-6

I14-20073

LMPR0102090014

p-Cymene, >=97%, FG

Tox21_201932

Tox21_300338

F8889-6466

p-Mentha-1,3,5-triene

CAS-99-87-6

1-Methyl-4-(1-methylethyl)-benzene

4939-75-7

BENZENE,1-ISOPROPYL,4-METHYL P-CYMENE

MCULE-1794861612

NCGC00247998-01

NCGC00247998-02

NCGC00254425-01

NCGC00259481-01

EINECS 202-796-7

WLN: 1Y1 & R D1

1-methyl-4-(propan-2-yl)benzene

25155-15-1

4-methyl-1-(propan-2-yl)benzene

Benzene, 1-methyl-4(1-methylethyl)-

Benzene,1-Methyl-4-(1-Methylethyl)-

MolPort-003-929-568

p-Cymene [UN2046] [Flammable liquid]

Benzene, 1-methyl-4-(1-methylethyl)-

ETHYL, 1-METHYL-1-(4-METHYLPHENYL)-

p-Cymene [UN2046] [Flammable liquid]

InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H

Microorganism:

Yes

IUPAC name

1-methyl-4-propan-2-ylbenzene

SMILES

CC1=CC=C(C=C1)C(C)C

Inchi

InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

Formula

C₁₀H₁₄

PubChem ID

7463

Molweight

134.222

LogP

3.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

benzenoids alkylbenzenes terpenes

mVOC Specific Details

Volatilization

The Henry's Law constant for p-cymene is estimated as 0.011 atm-cu m/mole(SRC), derived from its vapor pressure, 1.5 mm Hg(1), and water solubility, 23.4 mg/L(2). This Henry's Law constant indicates that p-cymene is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours if adsorption is neglected(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.6 days if adsorption is neglected(SRC). The volatilization half-life from a model pond is about 30 days if adsorption is considered(4). p-Cymene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). p-Cymene is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation Washington, DC: Taylor and Francis (1996) (2) Banerjee S et al; Environ Sci Technol 11: 1227-29 (1980) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of p-cymene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that p-cymene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 29, 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
1.50 mm Hg at 25 deg C	Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1996)

MS-Links

MS-MS Spectrum 44229

MS-MS Spectrum 44231

MS-MS Spectrum 136806

MS-MS Spectrum 136807

MS-MS Spectrum 136808

MS-MS Spectrum 44230

1D-NMR-Links

1D NMR Spectrum 5119

1D NMR Spectrum 5120

1D NMR Spectrum 3442 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Hypoxylon Antochroum Blaci	na	endophytic in Bursera lancifolia	Ulloa-BenÃtez et al., 2016
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003
Bacteria	Pseudomonas Tolaasii NCPPB 2192	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB1	na	na	Cantore et al., 2015
Bacteria	Pseudomonas Tolaasii USB66	na	na	Cantore et al., 2015
Fungi	Penicillium Polonicum	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Trichoderma Atroviride	na	water damaged buildings, Belgium	Polizzi et al., 2012
Fungi	Tuber Magnatum	n/a	Italian geographical areas (Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)	Gioacchini et al., 2008

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Hypoxylon Antochroum Blaci	PDA/WA + 500 mg l^-1 Chloramphenicol	SPME-GC/MS	No
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres
Bacteria	Pseudomonas Tolaasii NCPPB 2192	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB1	KB	SPME-GC
Bacteria	Pseudomonas Tolaasii USB66	KB	SPME-GC
Fungi	Penicillium Polonicum	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Trichoderma Atroviride	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No
Fungi	Tuber Magnatum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)

2-methylpropyl 2-methylbutanoate

Mass-Spectra

Compound Details

Synonymous names

NWZQCEQAPBRMFX-UHFFFAOYSA-N

Isobutyl 2-methylbutyrate

Isobutyl 2-methylbutanoate

Isobutyl 2-methyIbutyrate

AC1L2TMG

2-Methylbutyric acid isobutyl ester

2-methylpropyl 2-methylbutanoate

Isobutyl 2 Methyl Butyrate

Iso-Butyl-2-Methylbutyrate

AC1Q62SO

KSC493K7H

iso-Butyl 2-methyl butyrate

CTK3J3573

88RJ33L6G3

OR031647

OR247020

OR247021

SCHEMBL1171356

2-Methylbutanoic acid 2-methyl propyl ester

UNII-88RJ33L6G3

2-Methyl-1-propyl 2-methylbutyrate

ACM2445672

KB-52740

C-55488

LMFA07010568

DB-003689

RT-001549

AI3-33627

AKOS006242617

FT-0627367

Butyric acid, 2-methyl-, isobutyl ester

BUTANOIC ACID,2-METHYL-, 2-METHYLPROPYL ESTER

2445-67-2

EINECS 219-492-5

Butanoic acid, 2-methyl-, 2-methylpropyl ester

WE(3:0(2Me)/4:0(2Me))

Microorganism:

Yes

IUPAC name

2-methylpropyl 2-methylbutanoate

SMILES

CCC(C)C(=O)OCC(C)C

Inchi

InChI=1S/C9H18O2/c1-5-8(4)9(10)11-6-7(2)3/h7-8H,5-6H2,1-4H3

Formula

C₉H₁₈O₂

PubChem ID

102820

Molweight

158.241

LogP

2.85

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

esters

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Tuber Melanosporum	n/a	Prof. Mattia Bentivenga (UniversitÃ di Perugia, Perugia, Italy)	Mauriello et al., 2004
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Tuber Melanosporum	n/a	microextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Compound Details

Synonymous names

aristolochene

YONHOSLUBQJXPR-KCQAQPDRSA-N

AC1LCV31

(+)-Aristolochene

C02004

4,5-di-epi-Aristoloshene

OR210078

CHEBI:43445

DTXSID90349637

7betaH-eremophila-9,11-diene

(1S,7S,8aR)-aristolochene

LMPR0103270003

123408-96-8

(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

(4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 7betaH-eremophila-9,11-diene

Microorganism:

Yes

IUPAC name

(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

SMILES

CC1CCCC2=CCC(CC12C)C(=C)C

Inchi

InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1

Formula

C₁₅H₂₄

PubChem ID

656496

Molweight

204.357

LogP

4.52

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Aspergillus Terreus			Cane et al. 1989
Fungi	Lasiodiplodia Theobromae			Oliveira et al. 2015
Fungi	Neofusicoccum			Oliveira et al. 2016
Fungi	Penicillium Paneum			Karlshoj and Larsen 2005
Fungi	Penicillium Roqueforti			Hohn and Plattner 1989
Fungi	Periconia Britannica	na	water damaged buildings, Belgium	Polizzi et al., 2012

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Aspergillus Terreus			no
Fungi	Lasiodiplodia Theobromae			no
Fungi	Neofusicoccum			no
Fungi	Penicillium Paneum			no
Fungi	Penicillium Roqueforti			no
Fungi	Periconia Britannica	malt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agar	SPME-GC/MS	No

3-tert-butyl-2-methylphenol

Compound Details

Synonymous names

MIHQWNKDHBLQEZ-UHFFFAOYSA-N

t-butylcresol

CTK4G3773

MB23341

SCHEMBL224736

3-TERT-BUTYL-2-METHYLPHENOL

Phenol,(1,1-dimethylethyl)methyl-

29759-28-2

Microorganism:

IUPAC name

3-tert-butyl-2-methylphenol

SMILES

CC1=C(C=CC=C1O)C(C)(C)C

Inchi

InChI=1S/C11H16O/c1-8-9(11(2,3)4)6-5-7-10(8)12/h5-7,12H,1-4H3

Formula

C₁₁H₁₆O

PubChem ID

13751987

Molweight

164.248

LogP

3.73

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alcohols alkylbenzenes benzenoids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

1-(1H-pyrrol-2-yl)ethanone

Mass-Spectra

Compound Details

Synonymous names

IGJQUJNPMOYEJY-UHFFFAOYSA-N

2-Pyrrolylethanone

2-ACETYLPYRROLE

Pyrrole-alpha-methyl ketone

PYRROLE-B-METHYL KETONE

2-Acetylpyrrole, analytical standard

2-acetyl pyrrole

2-acetyl-pyrrole

2-Pyrrolyl methyl ketone

Methyl 2-pyrrolyl ketone

methyl-2-pyrrolyl ketone

Methyl 2-pyrryl ketone

AC1L232Z

KSC491I9B

L153

ACMC-1C1H0

PubChem20915

9K28W7PM6N

A0894

acetylpyrrole, 2-

CTK3J1490

Methyl pyrrol-2-yl ketone

Pyrrole-.alpha.-methyl ketone

Pyrrole, 2-acetyl

SPECTRUM240422

2-Acetyl-1H-pyrrole

AM90575

NSC42861

RP00471

SCHEMBL150349

CCRIS 6778

UNII-9K28W7PM6N

ZINC153027

BBL010104

BS-3734

CHEMBL1414126

DTXSID0047084

HE000210

HE093051

SBB066752

SCHEMBL8153085

STK801458

ZB005320

CHEBI:59981

K-0562

Ketone, methyl pyrrol-2-yl

1H-Pyrrole, 2-acetyl

AB1001979

AJ-12875

AK-53458

AN-19674

ANW-15507

BSPBio_003593

CCG-39485

CJ-01218

DSSTox_GSID_47084

KB-08031

LS-87323

NSC 42861

NSC-42861

SC-25927

ST2414914

TRA0079648

BB_SC-4064

DSSTox_CID_27084

DSSTox_RID_82096

MFCD00005220

SPBio_002051

Spectrum2_001956

Spectrum3_001993

RTC-020271

TC-020271

AKOS000120308

Epitope ID:136036

I11-0039

KBio3_003031

Q-200225

Z56899162

BRN 0001882

FEMA No. 3202

FT-0610982

Tox21_300952

F8889-9291

2-Acetylpyrrole, ReagentPlus(R), 99%

1-(1H-Pyrrol-2-yl)ethanone

1-(2-Pyrrolyl)-1-ethanone

1072-83-9

MCULE-8111376055

Methyl 2-pyrrolyl ketone, >=98%, FG

NCGC00095914-01

NCGC00095914-02

NCGC00095914-03

NCGC00254854-01

EINECS 214-016-2

SDCCGMLS-0066967.P001

1-(1H-Pyrrol-2-yl)ethanone #

1-(1H-pyrrole-2-yl)-ethanone

CAS-1072-83-9

1-(1h-pyrrol-2-yl)-ethanone

2-Acetylpyrrole, Vetec(TM) reagent grade, 98%

MolPort-000-141-759

1-(1H-pyrrol-2-yl)1-ethanone

AI-942/25034253

1-(1H-Pyrrol-2-yl)ethan-1-one

Ethanone, 1-(1H-pyrrole-2-yl)-

Ethanone, 1-(1H-pyrrol-2-yl)-

5-21-07-00204 (Beilstein Handbook Reference)

InChI=1/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H

Microorganism:

Yes

IUPAC name

1-(1H-pyrrol-2-yl)ethanone

SMILES

CC(=O)C1=CC=CN1

Inchi

InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

Formula

C₆H₇NO

PubChem ID

14079

Molweight

109.128

LogP

0.53

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

pyrroles ketones nitrogen containing compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 103964

MS-MS Spectrum 170131

MS-MS Spectrum 103963

MS-MS Spectrum 103962

MS-MS Spectrum 170130

MS-MS Spectrum 170132

1D-NMR-Links

1D NMR Spectrum 3783

1D NMR Spectrum 4042

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Roqueforti			Brock and Dickschat 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Roqueforti			no

Mass-Spectra

Compound Details

Synonymous names

alpha-Panasinsene

WHXUZXDWQKUIJL-UHFFFAOYSA-N

AC1LB9PR

.alpha.-Panasinsanene

CTK6B3075

Panasinsene, .alpha.-

(-)-.alpha.-Panasinsene

(-)-.alpha.-Panasinsen

2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene

2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta[c]indene

2,2,4a,8-tetramethyl-1H,2H,3H,4H,4aH,5H,6H,8bH-cyclobuta[d]indene

2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta[c]indene #

(2aR,4aS,8aR)-2,2,4a,8-Tetramethyl-1,2,2a,3,4,4a,5,6-octahydrocyclobuta[c]indene

Microorganism:

IUPAC name

SMILES

Inchi

Formula

PubChem ID

578929

Molweight

204.357

LogP

4.11

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

MS-Links

MS-MS Spectrum 109831

MS-MS Spectrum 177364

MS-MS Spectrum 177363

MS-MS Spectrum 109832

MS-MS Spectrum 177365

MS-MS Spectrum 109830

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

Mass-Spectra

Compound Details

Synonymous names

Patchoulene

CSKINCSXMLCMAR-UHFFFAOYSA-N

beta-Patchoulene

AC1L2RFK

AC1Q29ZQ

.beta.-Patchoulene

PL003444

EINECS 208-182-5

1,4,9,9-tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene

1,5,11,11-TETRAMETHYLTRICYCLO[6.2.1.0(2),?]UNDEC-2(6)-ENE

1,5,11,11-tetramethyltricyclo[6.2.1.0;{2,6}]undec-2(6)-ene

4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-

(1S-(1alpha,4alpha,7alpha))-1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene

(1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene

4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-

4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-

Microorganism:

IUPAC name

SMILES

CC1CCC2=C1CC3CCC2(C3(C)C)C

Inchi

InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3

Formula

C₁₅H₂₄

PubChem ID

101731

Molweight

204.357

LogP

4.06

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

terpenes

mVOC Specific Details

MS-Links

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Fungi	Penicillium Roqueforti (IBT 16404)	n/a	obtained fronm department of Biotechnology , Denmark Technical UniversitÃ¤t at Copenhagen	Jelen, 2003

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Fungi	Penicillium Roqueforti (IBT 16404)	wheat kernel medium	incubated at 20Â°C for 14 days, isolation by SPME with different fibres

Results for: Species: Penicillium roqueforti Signature

2-methylpropan-1-ol

Compound Details

mVOC Specific Details

3-methylbutyl Butanoate

Compound Details

mVOC Specific Details

(1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane

Compound Details

mVOC Specific Details

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene

Compound Details

mVOC Specific Details

5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

Compound Details

mVOC Specific Details

(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Compound Details

mVOC Specific Details

3-methylbutyl 2-methylpropanoate

Compound Details

mVOC Specific Details

2-methylpropyl 2-methylpropanoate

Compound Details

mVOC Specific Details

1-methyl-4-propan-2-ylbenzene

Compound Details

mVOC Specific Details

2-methylpropyl 2-methylbutanoate

Compound Details

mVOC Specific Details

(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

Compound Details

mVOC Specific Details

3-tert-butyl-2-methylphenol

Compound Details

mVOC Specific Details

1-(1H-pyrrol-2-yl)ethanone

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

Compound Details

mVOC Specific Details

Results for:
Species: Penicillium roqueforti

Signature