Results for:
Species: Moraxella catarrhalis

Signature

3-methylbutan-1-ol

Mass-Spectra

Compound Details

Synonymous names

Isobutylcarbinol

isopentylalcohol

Isopentylalkohol

ISOAMYLALCOHOL

Isopentanol

Alcool isoamylique

Fuseloel

Isoamylol

Isobutyl carbinol

Isopentyl alcohol

PHTQWCKDNZKARW-UHFFFAOYSA-N

Amylowy alkohol

Fermentation amyl alcohol

Iso-amylalkohol

Isoamyl alcohol

Isoamyl alkohol

isoamyl-alcohol

Alcool amilico

Primary isoamyl alcohol

3-methylbutanoI

3-Methylbutanol

Fusel Oil

AC1Q7CHF

Iso-amyl alcohol

potato-spirit oil

ACMC-1ADLL

Huile de fusel

i-Amyl Alcohol

Isoamyl alcohol, primary

3-Methylbutanol, analytical standard

DEM9NIT1J4

3-methyl butanol

3-methyl-Butanol

3-Metil-butanolo

AC1L1L9D

AC1Q1PG0

ISOAMYL ALCOHOL, ACS

Alcool isoamylique [French]

isopentan-1-ol

UNII-DEM9NIT1J4

Alcool amilico [Italian]

Amylowy alkohol [Polish]

Iso-amylalkohol [German]

Isoamyl alcohol (natural)

KSC175S7D

1-Hydroxy-3-Methylbutane

7340AF

Isoamyl alkohol [Czech]

NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE

NSC1029

NSC7905

CTK0H5971

HMDB06007

HSDB 605

I0289

Isoamyl alcohol (primary and secondary)

NATURAL ISOAMYL ALCOHOL P & F

QSPL 002

3-methylbutane-1-ol

CHEMBL372396

DB02296

Isopentyl alcohol (8CI)

2-Methyl-4-butanol

3-methyl 1-butanol

3-Methyl-1-butanol

3-Methylbutan-1-ol

C07328

CCRIS 8806

ZINC896830

DTXSID3025469

FEMA Number 2057

Jsp001579

LP092178

LS-2837

NSC 1029

NSC-1029

NSC-7905

OR034211

OR210114

STL282718

UNII-2NK7O363Q6 component PHTQWCKDNZKARW-UHFFFAOYSA-N

ZB015111

3-Metil-butanolo [Italian]

Butanol, 3-methyl-

CHEBI:15837

DSSTox_CID_5469

3-Methyl-1-butanol, analytical standard

AN-22920

ANW-18132

DSSTox_GSID_25469

Isoamyl alcohol (3-methyl butanol)

KB-70935

3-Methyl-Butan-1-Ol

DSSTox_RID_77799

LMFA05000108

Magnesium bis(3-methylbutan-1-olate)

Methyl-3-butan-1-ol

MFCD00002934

ZINC00896830

AI3-15288

Isoamyl alcohol, >=98%, FG

RTR-003692

TR-003692

3-METHYL-1-BUTANOL, REAG

AKOS000118739

FEMA No. 2057

FT-0616032

TRA-0206228

1-Butanol, 3-methyl-

3-Methyl-1-butanol, mixture of isomers

Butan-1-ol, 3-methyl

I14-14690

Z955123582

Isoamyl alcohol, natural, >=98%, FG

Tox21_302359

WLN: Q2Y1 & 1

123-51-3

F0001-0367

3-Methyl-1-butanol, 98%

3-METHYL-BUTAN-(1)-OL

6423-06-9

MCULE-7411270401

NCGC00255329-01

CAS-123-51-3

EINECS 204-633-5

EINECS 229-179-5

3-Methyl-1-butanol, anhydrous, >=99%

3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard

3-Methyl-1-butanol, technical grade, 95%

3-Methylbutanol, BioReagent, for molecular biology, >=98.5%

1973-EP2281899A2

1973-EP2316937A1

3-Methyl-1-butanol, LR, >=98%

3-Methyl-1-butanol, reagent grade, 98%

MolPort-001-793-103

123-51-3 (Parent)

74374-EP2269986A1

74374-EP2308857A1

74374-EP2380568A1

3-Methyl-1-butanol, biotech. grade, >=99%

3-Methyl-1-butanol, ReagentPlus(R), >=99%

117932-EP2287147A2

117932-EP2298768A1

6423-06-9 (magnesium salt)

3-Methyl-1-butanol, ACS reagent, >=98.5%

3-Methyl-1-butanol, JIS special grade, >=98.0%

3-Methyl-1-butanol, SAJ first grade, >=96.0%

3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)

3-Methyl-1-butanol, p.a., 99.8%

3-Methyl-1-butanol, ACS, 98.5% min. 500ml

3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)

3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%

InChI=1/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H

IUPAC name

3-methylbutan-1-ol

SMILES

CC(C)CCO

Inchi

InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3

Formula

(CH₃)₂CHCH₂CH₂OH

PubChem ID

31260

Molweight

88.15

LogP

1.09

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Alcohols Alcohol

mVOC Specific Details

Volatilization

The Henry's Law constant for isopentanol is 1.41X10-5 atm-cu m/mol(1). Using this value for the Henry's Law constant, one can estimate that the volatilization half-life of isopentanol in a model river 1 m deep flowing at 1 m/s with a wind speed of 3 m/s is 2.55 days(2). Similarly, the half-life of isopentanol in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 21 days(2). In view of isopentanol's relatively high vapor pressure, 2.37 mm Hg at 25 deg C(3) and moderate Henry's Law constant and low adsorptivity to soil, isopentanol would be expected to volatilize from dry and moist soil(SRC).
Literature: (1) Butler JAV et al; J Chem Soc 1935: 280-5 (1935) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 15 (1982) (3) Riddick JA et al; Organic Solvents 4th ed; pp. 221-2 NY: Wiley (1986)

Soil Adsorption

The Koc for isopentanol estimated from its water solubility, 26.7 mg/L(1), using recommended regression equations are 720(2) and 679(4). However, the chemicals used in developing these equations were mainly pesticides and their structures are not similar to isopentanol. The Koc for isopentanol estimated from molecular structure is 4(3). This should be a reasonable estimate for the Koc because it is close to the experimental value for the structurally similar chemical, 1-pentanol, 1.6(6). According to a suggested classification scheme(5), the estimated Kocs based on molecular structure suggests that isopentanol is very highly mobile in soil(SRC).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; pp. 211-2 NY: Wiley (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY: McGraw-Hill Chapt 4 (1982) (3) Meylan WM et al; Environ Sci Technol 26: 1560-7 (1992) (4) Wauchope RD et al; Rev Environ Contam Toxicol 123: 1-155 (1991) (5) Swann RL et al; Res Rev 85: 17-28 (1983) (6) Gerstl Z, Helling CS; J Environ Sci Health B22: 55-69 (1987)

Vapor Pressure

Pressure	Reference
2.37 mm Hg @ 25 deg C	Riddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985., p. 211

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	Chryseobacterium Sp. AD48	na	na	Tyc et al., 2015
Bacteria	Legionella Pneumophila	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
Bacteria	Paenibacillus Polymyxa E681	n/a		Lee et al., 2012
Fungi	Ascocoryne Sarcoides NRRL 50072	n/a		Mallette et al. 2012
Fungi	Muscodor Albus CZ-620	n/a		Corcuff et al., 2011
Fungi	Muscodor Albus CZ-621		rye grains	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	Trichoderma Atroviride	n/a		Crutcher et al., 2013
Fungi	Trichoderma Virens	n/a		Crutcher et al., 2013
Bacteria	Arthrobacter Agilis UMCV2	na	rhizosphere of maize plants	VelÃ¡zquez-Becerra et al.,2011
Fungi	Aspergillus Flavus	n/a		Stotzky and Schenk, 1976
Fungi	Boletus Variegatus	n/a		Stotzky and Schenk, 1976
Fungi	Neurospora Sitophila ATCC 46892	n/a		Pastore et al.,1994
Fungi	Neurospora Sp.	n/a		Pastore et al.,1994
Bacteria	Bacillus Cereus B-569	n/a		Blom et al., 2011
Bacteria	Burkholderia Andropogonis LMG 2129	n/a		Blom et al., 2011
Bacteria	Burkholderia Anthina LMG 20980	n/a		Blom et al., 2011
Bacteria	Burkholderia Caledonica LMG 19076	n/a		Blom et al., 2011
Bacteria	Burkholderia Caryophylli LMG 2155	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222	n/a		Blom et al., 2011
Bacteria	Burkholderia Cepacia LMG 1222 358		Rhizosphere	Blom et al., 2011
Bacteria	Burkholderia Fungorum LMG 16225	n/a		Blom et al., 2011
Bacteria	Burkholderia Gladioli LMG 2216	n/a		Blom et al., 2011
Bacteria	Burkholderia Glathei LMG 14190	n/a		Blom et al., 2011
Bacteria	Burkholderia Glumae LMG 2196	n/a		Blom et al., 2011
Bacteria	Burkholderia Graminis LMG 18924	n/a		Blom et al., 2011
Bacteria	Burkholderia Hospita LMG 20598	n/a		Blom et al., 2011
Bacteria	Burkholderia Kururiensis LMG 19447	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 22485	n/a		Blom et al., 2011
Bacteria	Burkholderia Lata LMG 6993	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenazinium LMG 2247	n/a		Blom et al., 2011
Bacteria	Burkholderia Phenoliruptrix LMG 22037	n/a		Blom et al., 2011
Bacteria	Burkholderia Phytofirmans LMG 22487	n/a		Blom et al., 2011
Bacteria	Burkholderia Pyrrocinia LMG 21822	n/a		Blom et al., 2011
Bacteria	Burkholderia Sacchari LMG 19450	n/a		Blom et al., 2011
Bacteria	Burkholderia Sordidicola LMG 22029	n/a		Blom et al., 2011
Bacteria	Burkholderia Terricola LMG 20594	n/a		Blom et al., 2011
Bacteria	Burkholderia Thailandensis LMG 20219	n/a		Blom et al., 2011
Bacteria	Burkholderia Tropica LMG 22274	n/a		Blom et al., 2011
Bacteria	Burkholderia Xenovorans LMG 21463	n/a		Blom et al., 2011
Bacteria	Cellulomonas Uda	n/a		Blom et al., 2011
Bacteria	Chromobacterium Violaceum CV0	n/a		Blom et al., 2011
Bacteria	Citrobacter Freundii		American Type Culture Collection	Robacker and Bartelt 1997
Bacteria	Cupriavidus Necator LMG 1199	n/a		Blom et al., 2011
Bacteria	Enterobacter Agglomerans		Amherst collection	Epsky et al. 1998
Bacteria	Enterobacter Cloacae	n/a		Arnold and Senter, 1998
Bacteria	Enterobacter Cloacae SM 639	na	ubiquitary,intestinal	Schoeller et al., 1997
Bacteria	Escherichia Coli	n/a		Tait et al., 2014
Bacteria	Escherichia Coli ATCC15547		American Type Culture Collection (ATCC), Rockville, MD or wild strains identified at the University of Kentucky Dept. of Animal Sciences Food Microbiology Laboratory	Elgaali et al. 2002
Bacteria	Escherichia Coli OP50	n/a		Blom et al., 2011
Bacteria	Haemophilus Influenzae		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Klebsiella Pneumoniae	n/a		Tait et al., 2014
Bacteria	Klebsiella Pneumoniae ATCC 13883			Rees et al. 2017
Bacteria	L Isteria Monocytogenes	n/a		Arnold and Senter, 1998
Bacteria	Lactobacillus Casei		fermented milk	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Cremoris		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Lactis Subsp. Lactis		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Lactobacillus Paracasei Subsp Paracasei		Spanish strain collection CECT	Gallegos et al. 2017
Bacteria	Legionella Pneumophila		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Limnobacter Thiooxidans LMG 19593	n/a		Blom et al., 2011
Bacteria	Moraxella Catarrhalis		humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Mycobacterium Bovis	n/a		MCNerney et al., 2013
Bacteria	Pandoraea Norimbergensis LMG 18379	n/a		Blom et al., 2011
Bacteria	Pseudomonas Aeruginosa	n/a		Arnold and Senter, 1998
Bacteria	Pseudomonas Chlororaphis	n/a		Blom et al., 2011
Bacteria	Pseudomonas Fluorescens WCS 417r	n/a		Blom et al., 2011
Bacteria	Pseudomonas Perolens ATCC 10757	na	sterile fish muscle (Sebastes melanops)	Miller et al., 1973
Bacteria	Pseudomonas Putida ISOf	n/a		Blom et al., 2011
Bacteria	Salmonella Enteritidis	n/a		Arnold and Senter, 1998
Bacteria	Serratia Entomophilia A1MO2	n/a		Blom et al., 2011
Bacteria	Serratia Marcescens MG1	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica HRO-C48	n/a		Blom et al., 2011
Bacteria	Serratia Plymuthica IC14	n/a		Blom et al., 2011
Bacteria	Serratia Proteamaculans 42M	n/a		Ercolini et al., 2009
Bacteria	Serratia Proteamaculans B5a	n/a		Blom et al., 2011
Bacteria	Staphylococcus Aureus	n/a		Tait et al., 2014
Bacteria	Staphylococcus Epidermidis		DSMZ	Verhulst et al. 2010
Bacteria	Staphylococcus Sciuri	na	from the gut flora of pea aphid Acyrthosiphon pisum honeydew	Leroy et al., 2011
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	n/a		Blom et al., 2011
Bacteria	Streptomyces Albidoflavus AMI 246	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	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 ATCC 19773	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hirsutus ETH 1666	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Murinus DSM 40091	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 Spp. AMI 240	n/a		Schoeller et al., 2002
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a		Schoeller et al., 2002
Bacteria	Thermomonospora Fusca DSM 43792	na	soil	Wilkins, 1996
Fungi	Armillaria Mellea	n/a		Mueller et al., 2013
Fungi	Aspergillus Candidus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus		compost	Fischer et al. 2052
Fungi	Aspergillus Fumigatus Strain FGSC A1163			Heddergott et al. 2014
Fungi	Aspergillus Ornatus	n/a		Meruva et al., 2004
Fungi	Aspergillus Versicolor			Schleibinger et al.,2005
Fungi	Aspergillus Versicolor Tiraboschi	na	damp indoor environments, food products	Sunesson et al., 1995
Fungi	Aspergillus Vesicolor		compost	Fischer et al. 2052
Fungi	Aureobasidium Pullulans FN868849	attracts wasps	isolated from apples (with lepidopteran orchard pests)	Davis et al., 2012
Fungi	Candida Shehatae		cacti, fruits, insects, natural habitats	Nout and Bartelt 1998
Fungi	Chaetomium Globosum			Schleibinger et al.,2005
Fungi	Emericella Nidulans		compost	Fischer et al. 2052
Fungi	Eurotium Amstelodami			Schleibinger et al.,2005
Fungi	Fusarium Sp			Pierce et al. 1991
Fungi	Hansenula Holstii		whole beetles, beetle guts, loblolly pine	Brand et al. 1977
Fungi	Laccaria Bicolor	n/a		Mueller et al., 2013
Fungi	Mortierella Isabellina		mor horizon of a spruce forest soil southeastern Sweden	Bengtsson et al 1991
Fungi	Paecilomyces Variotii		compost	Fischer et al. 2052
Fungi	Paecilomyces Variotii Bain	na	compost, soils, food products	Sunesson et al., 1995
Fungi	Paxillus Involutus MAJ	n/a		Mueller et al., 2013
Fungi	Paxillus Involutus NAU	n/a		Mueller et al., 2013
Fungi	Pencillium Chrysogenum	None	None	Meruva et al., 2004
Fungi	Penicillium Aurantiogriseum	n/a		Boerjesson et al., 1990
Fungi	Penicillium Brevicompactum			Schleibinger et al.,2005
Fungi	Penicillium Chrysogenum	n/a		Meruva et al., 2004
Fungi	Penicillium Clavigerum		compost	Fischer et al. 2052
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Penicillium Corymbiferum			Pierce et al. 1991
Fungi	Penicillium Crustosum		compost	Fischer et al. 2052
Fungi	Penicillium Glabrum		compost	Fischer et al. 2052
Fungi	Penicillium Sp.	n/a		Bjurman et al., 1997
Fungi	Phialophora Fastigiata Conant	na	na	Sunesson et al., 1995
Fungi	Pholiota Squarrosa	n/a		Mueller et al., 2013
Fungi	Rhizopus Stolonifer	n/a		Meruva et al., 2004
Fungi	Saccharomyces Cerevisiae		grape vine	Becher et al. 2012
Fungi	Saccharomyces Cerevisiae CR1	control citrus black spot disease	fermentation processes	Toffano et al. 2017
Fungi	Scolulariopsis Brevicaulis			Pierce et al. 1991
Fungi	Stropharia Rugosoannulata	n/a		Mueller et al., 2013
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Fungi	Trichoderma Viride	n/a		Mueller et al., 2013
Fungi	Tuber Aestivum	n/a	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Tuber Borchii	n/a		Splivallo et al., 2007
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	T. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same region	Cullere et al., 2010
Fungi	Verticillium Longisporum	n/a		Mueller et al., 2013
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	Ampelomyces Sp. F-a-3	na	na	Naznin et al., 2014
Fungi	Phoma Sp. GS8-3	na	na	Naznin et al., 2014
Fungi	Geotrichum Candidum		compost mixed with milky fermented product	Zirbes et al. 2014
Bacteria	Actinomycetes Spp.	Is an attractant of the Caribbean fruit fly Anastrepha suspensa.		Schulz and Dickschat, 2007
Bacteria	Proteus Hauseri JN092591	Nematicidal activity	cow dung	XU et al., 2015
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	na	Asari et al., 2016
Bacteria	Lactobacillus Rhamnosus LSL 212	na	na	PogaÄiÄ‡ et al., 2016
Bacteria	Serratia Odorifera DSM 4582	n/a		Weise et al., 2014
Bacteria	Serratia Proteamaculans 568	n/a		Weise et al., 2014
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	na	Usami et al., 2014
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
Bacteria	Proteus Vulgaris Sp.	na	na	Su et al., 2016
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	na	na	Su et al., 2016
Bacteria	Pseudomonas Putida BP25	na	black pepper root	Sheoran et al., 2015
Bacteria	Pseudomonas Putida BP25R	positive influence of the plant root growth and protection against soil-borne pathogens		Sheoran et al., 2015
Fungi	Verticillium Longisporum		collection TU Graz	Rybakova et al. 2017
Bacteria	Clostridium Sp.	n/a		Stotzky and Schenk, 1976
Bacteria	Coagulase-negative Staphylococci	n/a		Hettinga et al., 2008
Bacteria	Escherichia Coli		milk of cows	Hettinga et al 2010
Bacteria	Serratia Proteamaculans 94	na	spoiled meat	Popova et al., 2014
Bacteria	Streptococcus Dysgalactiae	n/a		Hettinga et al., 2008
Fungi	Chalaropsis Thielaviodes			Collins 1961
Fungi	Trichoderma Viride			Hung et al., 2013

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	Chryseobacterium Sp. AD48	Tryptic soy broth agar	GC/MS-Q-TOF	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Paenibacillus Polymyxa E681	Tryptic soy agar	SPME coupled with GC-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 Albus CZ-621		Headspace sampler/GC-MS	Yes
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	Trichoderma Atroviride	Potato dextrose agar	HS-SPME/GC-MS
Fungi	Trichoderma Virens	Potato dextrose agar	HS-SPME/GC-MS
Bacteria	Arthrobacter Agilis UMCV2	LB medium	SPME-GC/MS	No
Fungi	Aspergillus Flavus	n/a	n/a
Fungi	Boletus Variegatus	n/a	n/a
Fungi	Neurospora Sitophila ATCC 46892	Malt extract	Headspace/gas chromatography
Fungi	Neurospora Sp.	Malt extract	Headspace/gas chromatography
Bacteria	Bacillus Cereus B-569	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Andropogonis LMG 2129	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Anthina LMG 20980	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caledonica LMG 19076	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Caryophylli LMG 2155	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Cepacia LMG 1222 358	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)	Yes
Bacteria	Burkholderia Fungorum LMG 16225	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Gladioli LMG 2216	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glathei LMG 14190	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Glumae LMG 2196	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Graminis LMG 18924	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Hospita LMG 20598	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Kururiensis LMG 19447	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 22485	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Lata LMG 6993	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenazinium LMG 2247	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phenoliruptrix LMG 22037	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Phytofirmans LMG 22487	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Pyrrocinia LMG 21822	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sacchari LMG 19450	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Sordidicola LMG 22029	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Terricola LMG 20594	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Thailandensis LMG 20219	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Tropica LMG 22274	LB, MR-VP, MS and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Burkholderia Xenovorans LMG 21463	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Cellulomonas Uda	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Chromobacterium Violaceum CV0	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Citrobacter Freundii	tryptic soy broth	SPME, GC-MS	yes
Bacteria	Cupriavidus Necator LMG 1199	LB	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Enterobacter Agglomerans	TSA	capillary GC	no
Bacteria	Enterobacter Cloacae		HS-SPME/GC-MS
Bacteria	Enterobacter Cloacae SM 639	AB medium + 1% citrate	GC-FID,GC/MS
Bacteria	Escherichia Coli	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Escherichia Coli ATCC15547	TS broth	GC-MS Super Q	no
Bacteria	Escherichia Coli OP50	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Haemophilus Influenzae	blood culture medium	SPME-GC-MS	no
Bacteria	Klebsiella Pneumoniae	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Klebsiella Pneumoniae ATCC 13883	LB	SPME / GCxGC-TOFMS	no
Bacteria	L Isteria Monocytogenes		HS-SPME/GC-MS
Bacteria	Lactobacillus Casei	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Cremoris	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Lactis Subsp. Lactis	MRS agar	GC-IMS	yes
Bacteria	Lactobacillus Paracasei Subsp Paracasei	MRS agar	GC-IMS	yes
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Limnobacter Thiooxidans LMG 19593	LB, MR-VP and MS	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no
Bacteria	Mycobacterium Bovis	Loewenstein-Jensen media	Headspace analyze / SIFT-MS and TD-GC-MS.
Bacteria	Pandoraea Norimbergensis LMG 18379	MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Aeruginosa		HS-SPME/GC-MS
Bacteria	Pseudomonas Chlororaphis	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Fluorescens WCS 417r	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Pseudomonas Perolens ATCC 10757	Trypticase soil agar (BBL)	GC/MS
Bacteria	Pseudomonas Putida ISOf	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Salmonella Enteritidis		HS-SPME/GC-MS
Bacteria	Serratia Entomophilia A1MO2	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Marcescens MG1	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica HRO-C48	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Plymuthica IC14	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Serratia Proteamaculans 42M	n/a	n/a
Bacteria	Serratia Proteamaculans B5a	LB, MR-VP and Angle	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Staphylococcus Aureus	BHI Broth/ TS Broth/Glucose EF base broth	GC-MS /Polar and non-polar GC Column
Bacteria	Staphylococcus Epidermidis	CLSA, charcoal, GC-MS		no
Bacteria	Staphylococcus Sciuri	869 liquid medium	SPME-GC/MS
Bacteria	Stenotrophomonas Rhizophilla Ep10-p69	LB and MR-VP	Headspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
Bacteria	Streptomyces Albidoflavus AMI 246	n/a	n/a
Bacteria	Streptomyces Albus Subsp. Pathocidicus IFO 13812	n/a	n/a
Bacteria	Streptomyces Antibioticus CBS 659.68	n/a	n/a
Bacteria	Streptomyces Antibioticus ETH 22014	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 13387	n/a	n/a
Bacteria	Streptomyces Aureofaciens ETH 28832	n/a	n/a
Bacteria	Streptomyces Coelicolor ATCC 21666	n/a	n/a
Bacteria	Streptomyces Coelicolor DSM 40233	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes ETH 18822	n/a	n/a
Bacteria	Streptomyces Diastatochromogenes IFO 13814	n/a	n/a
Bacteria	Streptomyces Griseus ATCC 23345	n/a	n/a
Bacteria	Streptomyces Griseus IFO 13849	n/a	n/a
Bacteria	Streptomyces Hirsutus ATCC 19773	n/a	n/a
Bacteria	Streptomyces Hirsutus ETH 1666	n/a	n/a
Bacteria	Streptomyces Hygroscopicus ATCC 27438	n/a	n/a
Bacteria	Streptomyces Hygroscopicus IFO 13255	n/a	n/a
Bacteria	Streptomyces Murinus DSM 40091	n/a	n/a
Bacteria	Streptomyces Murinus NRRL 8171	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 6445	n/a	n/a
Bacteria	Streptomyces Olivaceus ETH 7437	n/a	n/a
Bacteria	Streptomyces Rishiriensis AMI 224	n/a	n/a
Bacteria	Streptomyces Spp. AMI 240	n/a	n/a
Bacteria	Streptomyces Thermoviolaceus CBS 111.62	n/a	n/a
Bacteria	Thermomonospora Fusca DSM 43792	Nutrient agar CM3	GC/MS
Fungi	Armillaria Mellea	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Aspergillus Candidus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aspergillus Fumigatus Strain FGSC A1163	Brian`s broth, AMM, RPMI 1658	SPME / GC-MS
Fungi	Aspergillus Ornatus	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Aspergillus Versicolor	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Aspergillus Versicolor Tiraboschi	DG18	GC/MS
Fungi	Aspergillus Vesicolor	yest extract sucrose	Tenax/GC-MS	no
Fungi	Aureobasidium Pullulans FN868849	Sabouraud Dextrose Agar	GC/FID	Yes
Fungi	Candida Shehatae	yeast malt agar	SPME, GC-MS	yes
Fungi	Chaetomium Globosum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Emericella Nidulans	yest extract sucrose	Tenax/GC-MS	no
Fungi	Eurotium Amstelodami	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Fusarium Sp		GC-FID	yes
Fungi	Hansenula Holstii	PYG	GC-MS	no
Fungi	Laccaria Bicolor	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
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	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	Pencillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.	Yes
Fungi	Penicillium Aurantiogriseum	n/a	n/a
Fungi	Penicillium Brevicompactum	ingrain wallpaper	GC/MS-SIM	Yes
Fungi	Penicillium Chrysogenum	Potato dextrose agar	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Penicillium Clavigerum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Commune Pitt	DG18,MEA	GC/MS
Fungi	Penicillium Corymbiferum		GC-FID	yes
Fungi	Penicillium Crustosum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Glabrum	yest extract sucrose	Tenax/GC-MS	no
Fungi	Penicillium Sp.	n/a	n/a
Fungi	Phialophora Fastigiata Conant	DG18	GC/MS
Fungi	Pholiota Squarrosa	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Rhizopus Stolonifer	Potato dextrose agar and tobacco products.	Closedloop stripping analysis and GC/TOF-MS.
Fungi	Saccharomyces Cerevisiae	synthetic minimal medium	GC-MS, EI	yes
Fungi	Saccharomyces Cerevisiae CR1	YEPDA	GC/MS	no
Fungi	Scolulariopsis Brevicaulis		GC-FID	yes
Fungi	Stropharia Rugosoannulata	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Trichodema Pseudokoningii	Malt extract/Low medium	GC/MS
Fungi	Trichodema Viride	Low medium	GC/MS
Fungi	Trichoderma Viride	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Tuber Aestivum	n/a	Gas chromatography-olfactometry (GC-O)
Fungi	Tuber Borchii	n/a	n/a
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	Gas chromatography-olfactometry (GC-O)
Fungi	Verticillium Longisporum	Melin-Nor krans synthetic medium (modified)	Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
Fungi	Xylaria Sp.	PDA medium	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
Fungi	Geotrichum Candidum	medium 863	SPME-GC-MS	yes
Bacteria	Actinomycetes Spp.	n/a	n/a
Bacteria	Proteus Hauseri JN092591	LB liquid	SPME-GC/MS
Bacteria	Bacillus Amyloliquefaciens UCMB5113	na	GC/MS	No
Bacteria	Lactobacillus Rhamnosus LSL 212	curd-based broth medium	GC/MS	Yes
Bacteria	Serratia Odorifera DSM 4582	NBII	Headspace trapping/ GC-MS
Bacteria	Serratia Proteamaculans 568	NBII	Headspace trapping/ GC-MS
Fungi	Pleurotus Eryngii Var. Tuoliensis	na	GC/MS, GC-O, AEDA	No
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
Bacteria	Proteus Vulgaris Sp.	LB medium	SPME-GC/MS	No
Bacteria	Pseudochrobactrum Asaccharolyticum YMF3Â·00201	LB medium	SPME-GC/MS	No
Bacteria	Pseudomonas Putida BP25	Luria Bertani Agar	Headspace GC/MS	No
Bacteria	Pseudomonas Putida BP25R	TSB	Propak Q adsorbent trap/GC-MS
Fungi	Verticillium Longisporum	potato dextrose agar (PDA), Czapek Dox liquid culture	GC-MS / SPME	no
Bacteria	Clostridium Sp.	n/a	n/a
Bacteria	Coagulase-negative Staphylococci	Milk	HS-SPME/GC-MS
Bacteria	Escherichia Coli		GCMS DSQ	no
Bacteria	Serratia Proteamaculans 94	LB medium	SPME-GC/MS	No
Bacteria	Streptococcus Dysgalactiae	Milk	HS-SPME/GC-MS
Fungi	Chalaropsis Thielaviodes			no
Fungi	Trichoderma Viride	Malt extract agar	Headspace volatiles collected with colomn/TD-GC-MS	Yes

Methylcyclohexane

Mass-Spectra

Compound Details

Synonymous names

Hexahydroxytoluene

Cyclohexylmethane

Methylcyclohexan

METHYLCYCLOHEXANE

Metylocykloheksan

Hexahydrotoluene|

Hexahydrotoluene

Toluene hexahydride

Methylcyclohexane, analytical standard

UAEPNZWRGJTJPN-UHFFFAOYSA-N

methyl-cyclohexane

methyl cyclohexane

2-methylcyclohexane

Sextone B

AC1L1PYC

Metylocykloheksan [Polish]

Methylcyclohexane, 99%

Toluene, hexahydro-

Cyclohexane, methyl-

Methylcyclohexane, spectrophotometric grade, 99%

H5WXT3SV31

KSC175Q5R

Methylcyclohexane, anhydrous, >=99%

HSDB 98

UNII-H5WXT3SV31

UN2296

7779AF

ACMC-1BU50

NSC9391

CTK0H5858

M0627

M0244

RL00379

CYCLOHEXYL, 4-METHYL-

CYCLOHEXYL, 3-METHYL-

CYCLOHEXYL, 2-METHYL-

CYCLOHEXYL, 1-METHYL-

OR269185

DTXSID0047749

OR241405

SBB061163

OR230063

OR127568

OR127567

OR035590

UN 2296

NSC-9391

NSC 9391

ZINC1699964

A801936

SC-79075

WLN: L6TJ A1

AN-22532

ANW-41957

CJ-06663

DSSTox_GSID_47749

TRA0058167

Methylcyclohexane, ReagentPlus(R), 99%

KB-54751

LS-56923

ZINC01699964

MFCD00001497

DSSTox_CID_27733

LMFA11000660

AI3-18132

ST51047217

TX-012444

J-522692

AKOS015842776

I14-6753

Methylcyclohexane, 99% 100g

FT-0628720

I14-21020

Tox21_303867

Methylcyclohexane [UN2296] [Flammable liquid]

108-87-2

MCULE-3843525768

NCGC00357267-01

Methylcyclohexane [UN2296] [Flammable liquid]

EINECS 203-624-3

CAS-108-87-2

MolPort-001-785-800

135576-EP2292608A1

135576-EP2289881A1

135576-EP2287164A1

135576-EP2277870A1

135576-EP2277869A1

135576-EP2277868A1

Methylcyclohexane, purum, absolute, over molecular sieve (H2O <=0.005%), >=98.0% (GC)

InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H

IUPAC name

methylcyclohexane

SMILES

CC1CCCCC1

Inchi

InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3

Formula

C₆H₁₁CH₃

PubChem ID

7962

Molweight

98.189

LogP

2.95

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkanes

mVOC Specific Details

Vapor Pressure

Pressure	Reference
46 MM HG @ 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.

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
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	infectious bacterial activity	humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Legionella Pneumophila	infectious bacterial activity	humans, respiratory infections	Abd El Qader et al. 2015
Bacteria	Moraxella Catarrhalis	infectious bacterial activity	humans, respiratory infections	Abd El Qader et al. 2015
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Bacteria	Burkholderia Tropica MTo431	n/a		Tenorio-Salgado et al., 2013

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Haemophilus Influenzae	blood culture	SPME/GC-MS	No
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
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
Bacteria	Burkholderia Tropica MTo431	Potato dextrose agar	Headspace trapping/ GC-MS

Trimethyl-(2-trimethylsilylphenyl)silane

Mass-Spectra

Compound Details

Synonymous names

YHMJZIJXVNRXIN-UHFFFAOYSA-N

trimethyl-(2-trimethylsilylphenyl)silane

AC1LAT3B

Trimethyl[2-(trimethylsilyl)phenyl]silane

1,2-PHENYLENEBIS(TRIMETHYLSILANE)

ACMC-1C8D9

CTK4D3959

Trimethyl[2-(trimethylsilyl)phenyl]silane #

1,2-Bis(trimethylsilyl)benzene

OR020911

OR115433

DTXSID30334143

FCH1325490

ANW-22526

C-52643

MFCD00015590

ST50410986

TR-007548

ZINC169818098

Benzene,1,2-bis(trimethylsilyl)-

AKOS015840092

I14-63615

MCULE-6388806568

17151-09-6

IUPAC name

trimethyl-(2-trimethylsilylphenyl)silane

SMILES

C[Si](C)(C)C1=CC=CC=C1[Si](C)(C)C

Inchi

InChI=1S/C12H22Si2/c1-13(2,3)11-9-7-8-10-12(11)14(4,5)6/h7-10H,1-6H3

Formula

C₁₂H₂₂Si₂

PubChem ID

519794

Molweight

222.478

LogP

5.22

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Organosilicon compounds benzenoids

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
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	Haemophilus Influenzae	blood culture	SPME/GC-MS	No
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-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

6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane

Compound Details

Synonymous names

OJEGHOUUGQBBLI-UHFFFAOYSA-N

3-Ethyl-6-pentamethyldisilyloxyoctane

6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane

AC1LBW62

1,4-Diethylhexyl 1,1,2,2,2-pentamethyldisilanyl ether #

IUPAC name

6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane

SMILES

CCC(CC)CCC(CC)O[Si](C)(C)[Si](C)(C)C

Inchi

InChI=1S/C15H36OSi2/c1-9-14(10-2)12-13-15(11-3)16-18(7,8)17(4,5)6/h14-15H,9-13H2,1-8H3

Formula

C₁₅H₃₆OSi₂

PubChem ID

590048

Molweight

288.622

LogP

5.1

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

Organosilicon compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria	Qader et al., 2015
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

Method

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

2-(4-fluoro-1H-imidazol-5-yl)ethanamine

Compound Details

Synonymous names

XUFCIOJVJKPFMV-UHFFFAOYSA-N

4-Fluorohistamine

AC1LBSSI

AKOS006364799

2-(4-fluoro-1H-imidazol-5-yl)ethanamine

2-(4-Fluoro-1H-imidazol-5-yl)ethylamine #

IUPAC name

2-(4-fluoro-1H-imidazol-5-yl)ethanamine

SMILES

C1=NC(=C(N1)CCN)F

Inchi

InChI=1S/C5H8FN3/c6-5-4(1-2-7)8-3-9-5/h3H,1-2,7H2,(H,8,9)

Formula

C₅H₈FN₃

PubChem ID

541569

Molweight

129.138

LogP

-0.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amines imidazoles halogenated compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		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	Haemophilus Influenzae	blood culture	SPME/GC-MS	No
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no

5-methylthieno[3,2-b]pyridine

Compound Details

Synonymous names

FLWXYOZWTCSAQC-UHFFFAOYSA-N

AC1LBY8F

SCHEMBL424668

5-Methylthieno[3,2-b]pyridine

1759-29-1

Thieno[3,2-b]pyridine, 5-methyl-

IUPAC name

5-methylthieno[3,2-b]pyridine

SMILES

CC1=NC2=C(C=C1)SC=C2

Inchi

InChI=1S/C8H7NS/c1-6-2-3-8-7(9-6)4-5-10-8/h2-5H,1H3

Formula

C₈H₇NS

PubChem ID

591057

Molweight

149.21

LogP

2.15

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

pyridines heterocylic compounds nitrogen compounds sulfur compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria	Qader et al., 2015
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

Method

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

2,5-bis(trimethylsilyloxy)benzaldehyde

Mass-Spectra

Compound Details

Synonymous names

OGDNDISFPNBJNB-UHFFFAOYSA-N

AC1LDNUX

2,5-bis(trimethylsilyloxy)benzaldehyde

2,5-Dihydroxybenzaldehyde, 2TMS derivative

2,5-Bis[(trimethylsilyl)oxy]benzaldehyde

2,5-Bis[(trimethylsilyl)oxy]benzaldehyde #

56114-69-3

Benzaldehyde, 2,5-bis[(trimethylsilyl)oxy]-

IUPAC name

2,5-bis(trimethylsilyloxy)benzaldehyde

SMILES

C[Si](C)(C)OC1=CC(=C(C=C1)O[Si](C)(C)C)C=O

Inchi

InChI=1S/C13H22O3Si2/c1-17(2,3)15-12-7-8-13(11(9-12)10-14)16-18(4,5)6/h7-10H,1-6H3

Formula

C₁₃H₂₂O₃Si₂

PubChem ID

622536

Molweight

282.486

LogP

4.13

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aldehydes benzenoids Organosilicon compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
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

Method

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

Ethyl-dimethyl-trimethylsilyloxysilane

Compound Details

Synonymous names

ethyl-dimethyl-trimethylsilyloxysilane

AVFLLDQNZQQOOW-UHFFFAOYSA-N

Disiloxane, ethylpentamethyl-

AC1LBWG8

SCHEMBL140661

1-Ethyl-1,1,3,3,3-pentamethyldisiloxane #

IUPAC name

ethyl-dimethyl-trimethylsilyloxysilane

SMILES

CC[Si](C)(C)O[Si](C)(C)C

Inchi

InChI=1S/C7H20OSi2/c1-7-10(5,6)8-9(2,3)4/h7H2,1-6H3

Formula

C₇H₂₀OSi₂

PubChem ID

590188

Molweight

176.406

LogP

3.34

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

organosilicon 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	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	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

Heptane

Mass-Spectra

Compound Details

Synonymous names

Dipropylmethane

Heptanen

Heptanes

IMNFDUFMRHMDMM-UHFFFAOYSA-N

Dipropyl methane

Eptani

Heptan

HEPTANE

Heptyl hydride

Skellysolve C

Gettysolve-C

Heptane, analytical standard

Heptane, Laboratory Reagent

n-Heptane

2ygu

AC1L1RWV

heptan-e

HP6

n-Heptan

n-Heptane, Spectrophotometric Grade

ACMC-1CCAB

Heptane, technical grade

n-Heptane Reagent Grade

n-Heptane, Environmental Grade

Heptane 96%

n-Heptane HPLC grade

n-Heptane, anhydrous

Heptane, for HPLC

Eptani [Italian]

Heptan [Polish]

heptan-3-yl

Heptane, pharmaceutical secondary standard; traceable to USP

Heptanen [Dutch]

HSDB 90

KSC177G3T

Pentane, ethyl-

7811AF

UN1206

CTK0H7339

n-Heptane, HPLC grade

Q0037

Q0041

S0279

WLN: 7H

CHEMBL134658

Heptane (GC grade)

Heptane (n-Heptane)

Heptane, spectrophotometric grade, 99%

n-C7H16

NSC62784

RL01771

456148SDMJ

Exxsol heptane (Salt/Mix)

LTBB002317

DTXSID6024127

Heptane, United States Pharmacopeia (USP) Reference Standard

Heptane, UV HPLC spectroscopic, mixture of isomers

LP074083

LP074084

LP080331

300108X

A807968

CHEBI:43098

DSSTox_CID_4127

Heptane, anhydrous, 99%

Heptane, purification grade, 99%

UNII-456148SDMJ

ZINC1691363

AN-23243

CJ-28194

DSSTox_GSID_24127

Heptane-1,1,1-triylradical

KB-52381

LS-74295

NSC 62784

NSC-62784

SC-27097

DSSTox_RID_77301

Heptane, 99.5%

Heptane, AR, >=99%

Heptane, LR, >=99%

LMFA11000575

MFCD00009544

AI3-28784

Heptane, HPLC grade, >=99%

Heptane, UV HPLC spectroscopic, 95%

RTR-005469

TR-005469

AKOS009158011

Heptane, for HPLC, >=96%

Heptane, for HPLC, >=99%

I14-2704

J-007700

FT-0659788

Heptane, biotech. grade, >=99%

Heptane, >=99% (capillary GC)

Heptane, ReagentPlus(R), 99%

Tox21_201213

142-82-5

F1908-0180

Heptane, ASTM, 99.8%

UN 1206 (Related)

CH3-[CH2]5-CH3

Heptane, B&J Brand (product of Burdick & Jackson)

Heptane, UV HPLC spectroscopic, 99.5%

8031-33-2

Heptane, for HPLC, >=99.5%

Heptane, SAJ special grade, >=99.0%

MCULE-5817084747

NCGC00248959-01

NCGC00258765-01

CAS-142-82-5

EINECS 205-563-8

Heptane, p.a., 95%

Heptane, SAJ first grade, >=98.0%

44607-13-8

Heptanes [UN1206] [Flammable liquid]

935-EP2269651A2

935-EP2269977A2

935-EP2269986A1

935-EP2269989A1

935-EP2270000A1

935-EP2270011A1

935-EP2272537A2

935-EP2272822A1

935-EP2272826A1

935-EP2272830A1

935-EP2272837A1

935-EP2272841A1

935-EP2272972A1

935-EP2272973A1

935-EP2274983A1

935-EP2275401A1

935-EP2275403A1

935-EP2275410A1

935-EP2275411A2

935-EP2277861A1

935-EP2277872A1

935-EP2277878A1

935-EP2277898A2

935-EP2279741A2

935-EP2279751A2

935-EP2280000A1

935-EP2280001A1

935-EP2280005A1

935-EP2280006A1

935-EP2280012A2

935-EP2280013A1

935-EP2280014A2

935-EP2281559A1

935-EP2281813A1

935-EP2281821A1

935-EP2281822A1

935-EP2283811A1

935-EP2284148A1

935-EP2286811A1

935-EP2287141A1

935-EP2287152A2

935-EP2287153A1

935-EP2287154A1

935-EP2287168A2

935-EP2289509A2

935-EP2289879A1

935-EP2289884A1

935-EP2289890A1

935-EP2289965A1

935-EP2292233A2

935-EP2292576A2

935-EP2292592A1

935-EP2292607A2

935-EP2292609A1

935-EP2292612A2

935-EP2292622A1

935-EP2292628A2

935-EP2295401A2

935-EP2295409A1

935-EP2295410A1

935-EP2295411A1

935-EP2295417A1

935-EP2295418A1

935-EP2295423A1

935-EP2295429A1

935-EP2295437A1

935-EP2295439A1

935-EP2298742A1

935-EP2298743A1

935-EP2298751A2

935-EP2298755A1

935-EP2298766A1

935-EP2298767A1

935-EP2298775A1

935-EP2298828A1

935-EP2299326A1

935-EP2301544A1

935-EP2301918A1

935-EP2301923A1

935-EP2301924A1

935-EP2301931A1

935-EP2301933A1

935-EP2301939A1

935-EP2302015A1

935-EP2305625A1

935-EP2305627A1

935-EP2305642A2

935-EP2305647A1

935-EP2305649A1

935-EP2305655A2

935-EP2305658A1

935-EP2305666A1

935-EP2305667A2

935-EP2305668A1

935-EP2305672A1

935-EP2305675A1

935-EP2305676A1

935-EP2305685A1

935-EP2305686A1

935-EP2305687A1

935-EP2305695A2

935-EP2305696A2

935-EP2305697A2

935-EP2305698A2

935-EP2305808A1

935-EP2305825A1

935-EP2308471A1

935-EP2308479A2

935-EP2308848A1

935-EP2308851A1

935-EP2308857A1

935-EP2308867A2

935-EP2308870A2

935-EP2308872A1

935-EP2308926A1

935-EP2311802A1

935-EP2311803A1

935-EP2311814A1

935-EP2311820A1

935-EP2311821A1

935-EP2311823A1

935-EP2311824A1

935-EP2311827A1

935-EP2311829A1

935-EP2311830A1

935-EP2314295A1

935-EP2314576A1

935-EP2314591A1

935-EP2314593A1

935-EP2316824A1

935-EP2316829A1

935-EP2316832A1

935-EP2316833A1

935-EP2316836A1

935-EP2371795A1

935-EP2371797A1

935-EP2371798A1

935-EP2371800A1

935-EP2371804A1

935-EP2374454A1

935-EP2374783A1

935-EP2377841A1

935-EP2377847A1

935-EP2380568A1

935-EP2380874A2

5105-EP2269989A1

5105-EP2272829A2

5105-EP2272837A1

5105-EP2272841A1

5105-EP2275407A1

5105-EP2275411A2

5105-EP2275419A2

5105-EP2275469A1

5105-EP2277878A1

5105-EP2280001A1

5105-EP2280014A2

5105-EP2281559A1

5105-EP2287154A1

5105-EP2287168A2

5105-EP2287940A1

5105-EP2289509A2

5105-EP2289897A1

5105-EP2289965A1

5105-EP2292628A2

5105-EP2295401A2

5105-EP2295429A1

5105-EP2298745A1

5105-EP2298755A1

5105-EP2298828A1

5105-EP2301983A1

5105-EP2305683A1

5105-EP2305825A1

5105-EP2308861A1

5105-EP2308926A1

5105-EP2309564A1

5105-EP2311801A1

5105-EP2311802A1

5105-EP2311803A1

5105-EP2311820A1

5105-EP2311821A1

5105-EP2311823A1

5105-EP2311830A1

5105-EP2311839A1

5105-EP2314576A1

5105-EP2314577A1

5105-EP2314589A1

5105-EP2316837A1

5105-EP2371814A1

5105-EP2371831A1

5105-EP2380874A2

Heptane, puriss., >=99% (GC)

MolPort-001-783-726

Heptanes [UN1206] [Flammable liquid]

19042-EP2272846A1

19042-EP2275403A1

19042-EP2275408A1

19042-EP2275422A1

19042-EP2277868A1

19042-EP2277869A1

19042-EP2277870A1

19042-EP2292608A1

19042-EP2305808A1

19042-EP2308851A1

19042-EP2308852A1

19042-EP2308866A1

19042-EP2314576A1

19042-EP2314580A1

25659-EP2292616A1

25659-EP2314580A1

Heptane, p.a., 95.0%

Heptane, for preparative HPLC, >=99.7% (GC)

n-Heptane HPLC, UV-IR min. 99%, isocratic grade

n-Heptane, Environmental, 96.0% min. 1L

Heptane, HPLC Plus, for HPLC, GC, and residue analysis, 99%

Heptane, p.a., 88.0-92.0%

Heptane, puriss. p.a., >=99.5% (GC)

Heptane, PRA grade, 96% n-isomer basis, >=99.9% C7 isomers basis

B7F4D751-FB0E-4F48-9829-D952CEC36530

Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)

Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)

Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)

InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H

IUPAC name

heptane

SMILES

CCCCCCC

Inchi

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

Formula

CH₃(CH₂)₅CH₃

PubChem ID

8900

Molweight

100.205

LogP

3.58

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

alkanes

mVOC Specific Details

Volatilization

The Henry's Law constant for n-heptane is estimated as 1.8 atm-cu m/mole(SRC) derived from its vapor pressure, 46 mm Hg(1), and water solubility, 3.4 mg/L(2). This Henry's Law constant indicates that n-heptane 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 2.9 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.0 days(SRC). n-Heptane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-heptane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 46 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky,SH et al; Handbook of Aqueous Solubility Data. 2nd Edition. Boca Raton, FL: CRC Press, p. 437 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #In a study quantifying the passive volatilization of a synthetic gasoline and its individual components in three air-dried soils over a period of up to 16 days, n-heptane had a volatilization half-life of approximately 10 hours in a loamy sand at a depth of 50 mm(1). Using different soil types, n-heptane, at a depth of 50 mm, volatilized first from sand, followed by a loamy sand and finally a silt loam, showing that as the particle size of the soil decreased and the clay and organic content matter increased, the volatilization rate decreased(1). Complete volatilization of n-heptane from a tray containing a gasoline pool thickness of 7 mm at a temperature of 18.5 deg C occurred after approximately 5.6 hours(1). In a study in which a jet fuel mixture was incubated in freshwater from the Escambia River, FL at 25 deg C, a 99% loss of n-heptane in the controls was attributed to evaporation(2). n-Heptane as a component of missile fuel was also lost to volatilization within 5 hours when incubated with water from the Range Point salt marsh, FL(3). n-Heptane degradation was observed in active and sterile sandy loam treated with JP-4 jet fuel (10 uL per gram of soil)(4). The concentration of n-heptane at 0 time was 0.277 ug/mL in the active soil and 0.235 ug/mL in the sterile soil while the concentrations in both soils were 0 ug/mL when they were tested a second time after 5 days; evaporation was considered to be the primary removal process(4).
Literature: (1) Arthurs P et al; J Soil Contam 4: 123-35 (1995) (2) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr AFESC/ESL-TR-83-26 NTIS AD-A139791/8 p. 226 (1983) (3) Spain JC, Somerville CC; Chemosphere 14: 239-48 (1985) (4) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)

Soil Adsorption

Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-heptane can be estimated to be 240(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-heptane is expected to have moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of October 1, 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
4.60X10+1 mm Hg at 25 deg C /Extrapolated/	Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

MS-Links

MS-MS Spectrum 143289

MS-MS Spectrum 143291

MS-MS Spectrum 143290

MS-MS Spectrum 45965

MS-MS Spectrum 45963

MS-MS Spectrum 45964

1D-NMR-Links

1D NMR Spectrum 2246 - JEOL 90 MHz 1H NMR

1D NMR Spectrum 2941 - Varian 25.16 MHz 13C NMR

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
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
Fungi	Penicillium Commune Pitt	na	in dry-cured meat products, cheese	Sunesson et al., 1995
Fungi	Trichodema Pseudokoningii	n/a		Wheatley et al., 1997
Fungi	Trichodema Viride	n/a		Wheatley et al., 1997
Bacteria	Lactobacillus Salivarius DSM 20555	as a biomarker for a breath test for detection of caries		Hertel et al., 2015
Bacteria	Propionibacterium Acidifaciens DSM 21887	as a biomarker for a breath test for detection of caries		Hertel et al., 2015
Bacteria	Streptococcus Mutans DSM 20523	as a biomarker for a breath test for detection of caries		Hertel et al., 2015

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Bacteria	Haemophilus Influenzae	blood culture	SPME/GC-MS	No
Bacteria	Legionella Pneumophila	blood culture	SPME/GC-MS	No
Bacteria	Moraxella Catarrhalis	blood culture	SPME/GC-MS	No
Fungi	Penicillium Commune Pitt	DG18	GC/MS
Fungi	Trichodema Pseudokoningii	Low medium	GC/MS
Fungi	Trichodema Viride	Malt extract/Low medium	GC/MS
Bacteria	Lactobacillus Salivarius DSM 20555	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS
Bacteria	Propionibacterium Acidifaciens DSM 21887	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS
Bacteria	Streptococcus Mutans DSM 20523	Brain-Heart-Infusion agar	Tenaxâ„¢-trap/GC-MS

2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine

Compound Details

Synonymous names

DGCZHBIIRHUZRT-UHFFFAOYSA-N

AC1LBT66

S-[Tri-t-butoxysilyl]-2-mercaptoethylamine

2-([Tri(tert-butoxy)silyl]sulfanyl)ethylamine #

2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine

IUPAC name

2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine

SMILES

CC(C)(C)O[Si](OC(C)(C)C)(OC(C)(C)C)SCCN

Inchi

InChI=1S/C14H33NO3SSi/c1-12(2,3)16-20(19-11-10-15,17-13(4,5)6)18-14(7,8)9/h10-11,15H2,1-9H3

Formula

C₁₄H₃₃NO₃SSi

PubChem ID

541775

Molweight

323.57

LogP

2.24

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amines sulfur compounds organosilicon compounds nitrogen compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		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	Haemophilus Influenzae	blood culture	SPME/GC-MS	No
Bacteria	Legionella Pneumophila	blood culture medium	SPME-GC-MS	no
Bacteria	Moraxella Catarrhalis	blood culture medium	SPME-GC-MS	no

[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane

Mass-Spectra

Compound Details

Synonymous names

(dimethyl-trimethylsilyloxysilyl)oxy-dimethyl-trimethylsilyloxysilane

DECAMETHYLTETRASILOXANE

decamethyletrasiloxane

[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane

decamethyl-tetrasiloxan

decamethyl tetrasiloxane

[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxy-silane

YFCGDEUVHLPRCZ-UHFFFAOYSA-N

YFCGDEUVHLPRCZ-UHFFFAOYSA-

Decamethyltetrasiloxane, 97%

Tetrasiloxane, decamethyl-

AC1L1RTP

AC1Q55JK

CD3780

SCHEMBL33683

ACMC-209cmk

C23WAL597T

CTK4C2726

D2314

D3780

RL01737

S05500

UNII-C23WAL597T

Jsp002448

DTXSID2044551

OR026023

AK162521

OR219183

AN-43886

CC-26298

ANW-20634

C-31346

MFCD00008263

TR-005351

ST24036564

DB-042574

KF 96L1.5

ZINC169747811

J-520210

J-007527

AKOS015840181

I14-53251

141-62-8

SH 200-1.5CS

EINECS 205-491-7

DC 200 Fluid 1.5

MolPort-003-928-337

1,1,3,3-Tetramethyl-1,3-bis(trimethylsiloxy)disiloxane

[(CH3)3SiOSi(CH3)2]2O

1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane

1,1,1,3,3,5,5,7,7,7-Decamethyltetrasiloxane #

Tetrasiloxane,1,1,1,3,3,5,5,7,7,7-decamethyl-

Tetrasiloxane, 1,1,1,3,3,5,5,7,7,7-decamethyl-

2,2,4,4,6,6,8,8-octamethyl-3,5,7-trioxa-2,4,6,8-tetrasilanonane

InChI=1/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3

IUPAC name

[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane

SMILES

C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C

Inchi

InChI=1S/C10H30O3Si4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h1-10H3

Formula

C₁₀H₃₀O₃Si₄

PubChem ID

8852

Molweight

310.687

LogP

3.41

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

organosilicon compounds

mVOC Specific Details

Microorganisms emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
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
Bacteria	Haemophilus Influenzae	could serve as potential biomarkers to distinguish between viruses and bacteria		Qader et al., 2015
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

Method

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

Results for: Species: Moraxella catarrhalis Signature

3-methylbutan-1-ol

Compound Details

mVOC Specific Details

Methylcyclohexane

Compound Details

mVOC Specific Details

Trimethyl-(2-trimethylsilylphenyl)silane

Compound Details

mVOC Specific Details

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

Compound Details

mVOC Specific Details

6-ethyloctan-3-yloxy-dimethyl-trimethylsilylsilane

Compound Details

mVOC Specific Details

2-(4-fluoro-1H-imidazol-5-yl)ethanamine

Compound Details

mVOC Specific Details

5-methylthieno[3,2-b]pyridine

Compound Details

mVOC Specific Details

2,5-bis(trimethylsilyloxy)benzaldehyde

Compound Details

mVOC Specific Details

Ethyl-dimethyl-trimethylsilyloxysilane

Compound Details

mVOC Specific Details

Heptane

Compound Details

mVOC Specific Details

2-[tris[(2-methylpropan-2-yl)oxy]silylsulfanyl]ethanamine

Compound Details

mVOC Specific Details

[dimethyl(trimethylsilyloxy)silyl]oxy-dimethyl-trimethylsilyloxysilane

Compound Details

mVOC Specific Details

Results for:
Species: Moraxella catarrhalis

Signature