Results for:
chemical Classification: alkadienes

2-methylbuta-1,3-diene

Mass-Spectra

Compound Details

Synonymous names
ISOPRENE
78-79-5
2-Methyl-1,3-butadiene
2-Methylbuta-1,3-diene
Isopentadiene
2-Methylbutadiene
2-Methyldivinyl
1,3-Butadiene, 2-methyl-
beta-Methylbivinyl
isopreno
isoterpene
Isopren
3-Methyl-1,3-butadiene
CH2=C(CH3)CH=CH2
.beta.-Methylbivinyl
NSC 9237
Naturalrubber
CCRIS 6253
HSDB 620
EINECS 201-143-3
UNII-0A62964IBU
9003-31-0
9006-04-6
DTXSID2020761
NATURAL RUBBER
CHEBI:35194
0A62964IBU
NSC-9237
DTXCID20761
NSC9237
EC 201-143-3
ISOPRENE (IARC)
ISOPRENE [IARC]
Rubber, natural
UN1218
Caoutchouc
Elastomers
Ebonite
Heveaplus
Impervia
Rubber
Latex particles
Nafka
Natural latex
India rubber
Nafka kristalgom
Dynatex LA
Dynatex GTZ
Thiokol NVT
LATZ latex
2-methyl-butadiene
Isoprene, inhibited
Harub 5LV
Heveacrumb SMR 5L
2-methyl-1
Lorival R 25
Hartex 102HR
Cartex 600
Fultite FB 010K
Fultite FB 520
Hartex 103
Fultite FB 3001
Iotex C 60
Isoprene, >=99%
Kagetex FA 2005
ISOPRENE [HSDB]
E 218 (rubber)
Mitsuwa RC paper Cement
ISOPRENE [MI]
Defo 700
Elastic materials, rubber
UNII-2LQ0UUW8IN
Lotol L 9241
2LQ0UUW8IN
Be Be Tex 1223
bmse000844
Defo 1000
ISNA 5
2-methyl-buta-1,3-diene
AMA 7
CSV 1
Isoprene, analytical standard
Mar DR 1135
68877-32-7
UN 1218 (Salt/Mix)
DRC 60
CHEMBL1566132
Isoprene (Stabilized with TBC)
WLN: 1UY1&1U1
HSDB 6772
DTXSID60185761
GLN 200
GNL 150
Isoprene (1 mg/mL in Methanol)
JLX 105
JLX 113
KDP 150
CV 50
CV 60
IR 25
IR 68
AMY37001
EINECS 232-689-0
Tox21_200067
5L-TP0203
CS 700
HC 106
MFCD00008600
AKOS000119971
CCG-266006
FB 3001
CAS-78-79-5
NCGC00091078-01
NCGC00091078-02
NCGC00257621-01
PD088096
I0160
NS00001388
EN300-19669
Q271943
Isoprene, inhibited [UN1218] [Flammable liquid]
J-509898
InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H
Z104474660
Isoprene, 99%, contains <1000 ppm p-tert-butylcatechol as inhibitor
26796-44-1
9041-65-0
Microorganism:

Yes

IUPAC name2-methylbuta-1,3-diene
SMILESCC(=C)C=C
InchiInChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
FormulaC5H8
PubChem ID6557
Molweight68.12
LogP2.5
Atoms5
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes alkenes
CHEBI-ID35194
Supernatural-IDSN0333145

mVOC Specific Details

Boiling Point
DegreeReference
34.067 °C peer reviewed
Volatilization
The Henry's Law constant for isoprene is estimated as 0.077 atm-cu m/mole(SRC) derived from its vapor pressure, 550 mm Hg(1), and water solubility, 642 mg/L(2). This Henry's Law constant indicates that isoprene 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 2.4 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 3.3 days(SRC). Isoprene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of isoprene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Zwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Formation of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971) (2) McAuliffe C; J Phys Chem 70: 1267-75 (1966) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of isoprene is estimated as 61(SRC), using a log Kow of 2.42(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isoprene is expected to have high mobility in soil.
Literature: (1) Chemicals Inspection and Testing Institute. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
550 mm Hg at 25 deg CZwolinski BJ, Wilhoit RC; Handbook of Vapor Pressures and Heats of Vaporization of Hydrocarbons and Related Compounds. API44-TRC101 College Station, TX: Thermodynamics Res Ctr p. 48 (1971)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaEnterococcus FaecalisNANAThorn et al. 2011
ProkaryotaEscherichia ColiNANAThorn et al. 2011
ProkaryotaProteus MirabilisNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANAThorn et al. 2011
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
EukaryotaAspergillus FumigatusNANAHeddergott et al. 2014
ProkaryotaEscherichia ColiNANAKuzma et al. 1995
ProkaryotaEscherichia ColiNANABoots et al. 2014
ProkaryotaHaemophilus InfluenzaeNANAFilipiak et al. 2012
ProkaryotaKlebsiella PneumoniaeNANABoots et al. 2014
ProkaryotaPseudomonas AeruginosaNANAKuzma et al. 1995
ProkaryotaPseudomonas AeruginosaNANABoots et al. 2014
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaBacillus Subtilisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)NAMülner et al. 2020
ProkaryotaBacillus AtrophaeusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus VelezensisNAMülner et al. 2020
ProkaryotaBacillus PumilusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus PumilusNAMülner et al. 2020
EukaryotaChaetomium IndicumNAMoisan et al. 2021
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaBurkholderia Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaPaenibacillus Sp.bacterial interationsrhizosphere and bulk soil of Carex arenariaTyc et al. 2017
ProkaryotaStreptomyces Albidoflavusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Sp.n/aNASchöller et al. 2002
ProkaryotaStreptomyces Rishiriensisn/aNASchöller et al. 2002
ProkaryotaStreptomyces Antibioticusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Aureofaciensn/aNASchöller et al. 2002
ProkaryotaStreptomyces Coelicolorn/aNASchöller et al. 2002
ProkaryotaStreptomyces Diastatochromogenesn/aNASchöller et al. 2002
ProkaryotaStreptomyces Griseusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hirsutusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hygroscopicusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Murinusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaBacillus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPseudonocardia Sp.n/aNASchulz and Dickschat 2007
ProkaryotaSaccharomonospora Sp.n/aNASchulz and Dickschat 2007
ProkaryotaThermoactinomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaThermomonospora Sp.n/aNASchulz and Dickschat 2007
ProkaryotaBacillus Amyloliquefaciensn/aNALee et al. 2012
ProkaryotaBacillus Subtilisn/aNALee et al. 2012
ProkaryotaPaenibacillus Polymyxan/aNALee et al. 2012
ProkaryotaPseudomonas Putidaprotection against heat stress, stabilizes cell membranes in response to heat stressnaSchöller et al. 1997
ProkaryotaPseudomonas Fluorescensprotection against heat stress, stabilizes cell membranes in response to heat stresssoil, water, plantsSchöller et al. 1997
ProkaryotaPseudomonas Aeruginosaprotection against heat stress, stabilizes cell membranes in response to heat stresssoil, water, skin floraSchöller et al. 1997
ProkaryotaSerratia Liquefaciensprotection against heat stress, stabilizes cell membranes in response to heat stresssoil, water, plants; digestive tracts of rodents, insects, fish, humansSchöller et al. 1997
ProkaryotaEnterobacter Cloacaeprotection against heat stress, stabilizes cell membranes in response to heat stressubiquitary,intestinalSchöller et al. 1997
ProkaryotaPseudonocardia Thermophilaprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaSaccharomonospora Rectivirgulaprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaSaccharomonospora Viridisprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaThermoactinomyces Vulgarisprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaThermomonospora Fuscaprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaStreptomyces Griseusprotection against heat stress, stabilizes cell membranes in response to heat stresssoilWilkins 1996
ProkaryotaStreptomyces Sp.protection against heat stress, stabilizes cell membranes in response to heat stressbreathing zone of a waste collection workerWilkins 1996
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaEnterococcus FaecalisTYESIFT-MSno
ProkaryotaEscherichia ColiTYESIFT-MSno
ProkaryotaProteus MirabilisTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaTYESIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
EukaryotaAspergillus FumigatusBrianSPME/GC-MSno
ProkaryotaEscherichia ColiM9 minimal glucose + 1% tryptoneTD/GC-MSno
ProkaryotaEscherichia Colimodified Schaeffer's sporulationTD/GC-MSno
ProkaryotaEscherichia ColiLuria-BertaniTD/GC-MSno
ProkaryotaEscherichia ColiM9 minimal glucoseTD/GC-MSno
ProkaryotaEscherichia ColiMueller–HintonTD/GC-MSno
ProkaryotaHaemophilus InfluenzaeTryptic soya supp. factors X&VTD/GC-MSno
ProkaryotaKlebsiella PneumoniaeMueller–HintonTD/GC-MSno
ProkaryotaPseudomonas Aeruginosamodified Schaeffer's sporulationTD/GC-MSno
ProkaryotaPseudomonas AeruginosaM9 minimal glucoseTD/GC-MSno
ProkaryotaPseudomonas AeruginosaM9 minimal glucose + 1% tryptoneTD/GC-MSno
ProkaryotaPseudomonas AeruginosaLuria-BertaniTD/GC-MSno
ProkaryotaPseudomonas AeruginosaMueller–HintonTD/GC-MSno
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaBacillus Subtilisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Atrophaeusnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Velezensisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno
EukaryotaChaetomium Indicum1/5th PDA mediumGC-MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaBurkholderia Sp.TSBAGC-Q-TOFno
ProkaryotaPaenibacillus Sp.TSBAGC-Q-TOFno
ProkaryotaStreptomyces AlbidoflavusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces Sp.Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces RishiriensisEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AntibioticusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AureofaciensEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces CoelicolorEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces DiastatochromogenesEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces GriseusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HirsutusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HygroscopicusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces MurinusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces ThermoviolaceusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaBacillus Sp.n/an/ano
ProkaryotaPseudonocardia Sp.n/an/ano
ProkaryotaSaccharomonospora Sp.n/an/ano
ProkaryotaThermoactinomyces Sp.n/an/ano
ProkaryotaThermomonospora Sp.n/an/ano
ProkaryotaBacillus AmyloliquefaciensTryptic soy agarSPME coupled with GC-MSno
ProkaryotaBacillus SubtilisTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPaenibacillus PolymyxaTryptic soy agarSPME coupled with GC-MSno
ProkaryotaPseudomonas PutidaAB medium + 1% citrate or 0,02% citrate or 1% glucose +1% casaminoacid GC-FID,GC/MSno
ProkaryotaPseudomonas FluorescensAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaPseudomonas AeruginosaAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaSerratia LiquefaciensAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaEnterobacter CloacaeAB medium + 1% citrateGC-FID,GC/MSno
ProkaryotaPseudonocardia ThermophilaNutrient agar CM3GC/MSno
ProkaryotaSaccharomonospora RectivirgulaNutrient agar CM3GC/MSno
ProkaryotaSaccharomonospora ViridisNutrient agar CM3GC/MSno
ProkaryotaThermoactinomyces VulgarisNutrient agar CM3GC/MSno
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaStreptomyces GriseusNutrient agar CM3GC/MSno
ProkaryotaStreptomyces Sp.Nutrient agar CM3 + 50mg/l actidioneGC/MSno


Buta-1,3-diene

Compound Details

Synonymous names
1,3-BUTADIENE
Buta-1,3-diene
106-99-0
Divinyl
BUTADIENE
Biethylene
Vinylethylene
Erythrene
Bivinyl
Pyrrolylene
Butadieen
Butadien
Buta-1,3-dien
Buta-1,3-dieen
alpha,gamma-Butadiene
Butadiene monomer
9003-17-2
NCI-C50602
1,3-butadien
Butadiene-1,3-uninhibited
Buta-1,3-dien [German]
CCRIS 99
Butadiene, 1,3-
HSDB 181
JSD5FGP5VD
.alpha.,.gamma.-Butadiene
EINECS 203-450-8
CHEBI:39478
UNII-JSD5FGP5VD
1,3-BUTADIENE-2,3-D2
CH2=CHCH=CH2
CH2=CH-CH=CH2
UN 1010
1,3-Butadiene, homopolymer
1,3-Butadiene (ca. 15% in Toluene)
DTXSID3020203
130983-70-9
1983-06-8
25339-57-5
1,3-Butadiene (ca. 15% in Hexane)
EC 203-450-8
1,3-BUTADIENE (IARC)
1,3-BUTADIENE [IARC]
vinyl ethylene
MFCD00008659
1,3 butadiene
Butadieen [Dutch]
Butadien [Polish]
26952-74-9
alpha-gamma-butadiene
1,3-Butadiene, puriss., >=99.5% (GC)
Buta-1,3-dieen [Dutch]
butadiene-1,3
alpha, gamma-butadiene
BUTADIENE [INCI]
1,3-Butadiene 95%
alpha,<>-Butadiene
CH22CH1CH2CH2
BUTADIENES, STABILIZED
DTXCID10203
1,3-Butadiene, >=99%
1,3-BUTADIENE [MI]
CHEMBL537970
1,3-BUTADIENE [HSDB]
CHEBI:39479
1,3-Butadiene, >=99.6%
BUTADIENE-1, 3, STABILIZED
1,3-BUTADIENE, (STABILIZED)
1,3-Butadiene, purum, >=98.0%
AKOS007930655
68514-37-4
1,3-Butadiene 100 microg/mL in Methanol
1,3-Butadiene 200 microg/mL in Methanol
1,3-Butadiene 1000 microg/mL in Methanol
B0675
B4358
B4359
B4835
NS00007558
1,3-Butadiene 10000 microg/mL in Methanol
InChI=1/C4H6/c1-3-4-2/h3-4H,1-2H
Q161503
1,3-Butadiene (~15per cent by weight in Toluene)
1,3-Butadiene 10 microg/mL in N,N-Dimethylacetamide
1,3-Butadiene 50 microg/mL in N,N-Dimethylacetamide
1,3-Butadiene 150 microg/mL in N,N-Dimethylacetamide
1,3-Butadiene 250 microg/mL in N,N-Dimethylacetamide
1,3-Butadiene 400 microg/mL in N,N-Dimethylacetamide
1,3-Butadiene (ca. 13% in Tetrahydrofuran, ca. 2mol/L)
Microorganism:

Yes

IUPAC namebuta-1,3-diene
SMILESC=CC=C
InchiInChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2
FormulaC4H6
PubChem ID7845
Molweight54.09
LogP2
Atoms4
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes alkadienes
CHEBI-ID39478
Supernatural-IDSN0180310

mVOC Specific Details

Boiling Point
DegreeReference
-4.5 °C peer reviewed
Volatilization
The Henry's Law constant for 1,3-butadiene is estimated as 0.0736 atm-cu m/mole(SRC) derived from its vapor pressure, 2052 mm Hg(1), and water solubility, 735 mg/L(2). This Henry's Law constant indicates that 1,3-butadiene 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 2.2 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 2.9 days(SRC). 1,3-Butadiene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1,3-Butadiene is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1,3-butadiene can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,3-butadiene is expected to have very high mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAFilipiak et al. 2012
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaBacillus Velezensistoxic effects on fungal mycelial growthmaize seedMassawe et al. 2018
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeTryptic soyaTD/GC-MSno
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno


Compound Details

Synonymous names
1,2-BUTADIENE
buta-1,2-diene
590-19-2
Methylallene
1-Methylallene
Allene, methyl-
1,2-butadien
Buta-1,2-dien
CH2=C=CH-CH3
2AZI943A8R
HSDB 5705
UNII-2AZI943A8R
Methylajoene
EINECS 209-674-2
EC 209-674-2
CH2=C=CHCH3
1,2-BUTADIENE [HSDB]
DTXSID5027225
CHEBI:39480
1,2-Butadiene, >=97.0%
MFCD00039911
1,2-Butadiene, >=99.0% (GC)
B0856
NS00002160
InChI=1/C4H6/c1-3-4-2/h4H,1H2,2H
Q161451
Microorganism:

Yes

IUPAC name
SMILESCC=C=C
InchiInChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3
FormulaC4H6
PubChem ID11535
Molweight54.09
LogP1
Atoms4
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons
CHEBI-ID39480
Supernatural-IDSN0310363

mVOC Specific Details

Boiling Point
DegreeReference
10.9 °C peer reviewed
Volatilization
The Henry's Law constant for 1,2-butadiene is estimated as 0.097 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,2-butadiene is expected to volatilize rapidly 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 1 hour(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 70 hours(SRC). 1,2-Butadiene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,2-butadiene from dry soil surfaces may exist based upon a vapor pressure of 1,260 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for 1,2-butadiene can be estimated to be 24(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1,2-butadiene is expected to have very high mobility in soil(SRC).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


Penta-1,4-diene

Compound Details

Synonymous names
1,4-PENTADIENE
Penta-1,4-diene
591-93-5
Pentadiene-1,4
A5IF861OQ5
NSC-73902
UNII-A5IF861OQ5
NSC73902
EINECS 209-736-9
MFCD00008665
NSC 73902
penta-1,4-dien-3-yl
CH2=CHCH2CH=CH2
1,4-Pentadiene, 99%
DTXSID8060456
DTXSID90931970
AKOS025295503
NS00034106
P0038
D91889
A832205
Q161535
InChI=1/C5H8/c1-3-5-4-2/h3-4H,1-2,5H
Microorganism:

Yes

IUPAC namepenta-1,4-diene
SMILESC=CCC=C
InchiInChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2
FormulaC5H8
PubChem ID11587
Molweight68.12
LogP2.5
Atoms5
Bonds2
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons
Supernatural-IDSN0318991

mVOC Specific Details

Boiling Point
DegreeReference
25.999999999999996 median, REST, convertet to C

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Velezensismaize seedMassawe et al. 2018
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
ProkaryotaBacillus Subtilisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)NAMülner et al. 2020
ProkaryotaBacillus SubtilisNAMülner et al. 2020
ProkaryotaBacillus Atrophaeusgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)NAMülner et al. 2020
ProkaryotaBacillus AmyloliquefaciensNAMülner et al. 2020
ProkaryotaBacillus Velezensisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)Leibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus Velezensisgrowth stimulation effects on Solanum tuberosum tubers (potato) and Zea mays seeds (maize)NAMülner et al. 2020
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus LicheniformisNAMülner et al. 2020
ProkaryotaBacillus PumilusLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaBacillus PumilusNAMülner et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus VelezensisMinimal salt mediumSPME, GC-MSno
ProkaryotaPaenibacillus PolymyxaNA media, LB media, TSA mediaHS-SPME/GC-MSno
ProkaryotaPaenibacillus PolymyxaNA media, LB mediaHS-SPME/GC-MSno
ProkaryotaBacillus Subtilisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Atrophaeusnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Amyloliquefaciensnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Velezensisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno
ProkaryotaBacillus Pumilusnutrient agarHS-SPME/GC-MSno


Compound Details

Synonymous names
1,2-PENTADIENE
591-95-7
Penta-1,2-diene
Ethylallene
1-Methyl-2,3-butadiene
TQ3OA4EJO9
UNII-TQ3OA4EJO9
ethyl allenoate
1,2-Pentadien
EINECS 209-737-4
CH2=C=CHCH2CH3
DTXSID40870643
MFCD00039943
NS00043122
P0805
T72673
InChI=1/C5H8/c1-3-5-4-2/h5H,1,4H2,2H
Q19885531
Microorganism:

No

IUPAC name
SMILESCCC=C=C
InchiInChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3
FormulaC5H8
PubChem ID11588
Molweight68.12
LogP1.5
Atoms5
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no


2,5-dimethylhexa-1,5-diene

Compound Details

Synonymous names
2,5-DIMETHYL-1,5-HEXADIENE
627-58-7
2,5-Dimethylhexa-1,5-diene
Bimethallyl
Dimethallyl
1,5-Hexadiene, 2,5-dimethyl-
PHN34350EM
2,5-dimethyl-hexa-1,5-diene
NSC-10813
UNII-PHN34350EM
2,5-hexadiene
NSC10813
EINECS 211-003-3
NSC 10813
2,5-diene
1, 2,5-dimethyl-
AI3-30528
DTXSID6060844
MFCD00008602
2,5-Dimethyl-1,5-hexadiene, 98%
AKOS015912803
CH2=C(CH3)CH2CH2C(CH3)=CH2
BS-22811
D0734
NS00035161
D89711
A833976
Q27286559
InChI=1/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H
Microorganism:

Yes

IUPAC name2,5-dimethylhexa-1,5-diene
SMILESCC(=C)CCC(=C)C
InchiInChI=1S/C8H14/c1-7(2)5-6-8(3)4/h1,3,5-6H2,2,4H3
FormulaC8H14
PubChem ID12322
Molweight110.2
LogP3.7
Atoms8
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Deca-1,9-diene

Compound Details

Synonymous names
1,9-DECADIENE
1647-16-1
deca-1,9-diene
decadiene-1,9
DTXSID4022159
2KWZ01G244
NSC-102789
1,9-Decadiene 100 microg/mL in Acetonitrile
EINECS 216-711-6
NSC 102789
UNII-2KWZ01G244
Deca-1,9-diene; NSC 102789; ?,?-Decadiene; 1,9-Decadiene
NSC102789
1,?9-?Decadiene
?1,9-DECADIENE
1,9-Decadiene, 97%
CHEMBL31020
DTXCID502159
CHEBI:229289
Tox21_200037
MFCD00008670
AKOS015916123
AM84562
NCGC00090980-01
NCGC00090980-02
NCGC00257591-01
BS-21651
CAS-1647-16-1
D0245
NS00021731
D89618
J-010161
Q19885565
108793-14-2
Microorganism:

Yes

IUPAC namedeca-1,9-diene
SMILESC=CCCCCCCC=C
InchiInChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2
FormulaC10H18
PubChem ID15439
Molweight138.25
LogP5.1
Atoms10
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes
CHEBI-ID229289
Supernatural-IDSN0248546

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaEscherichia ColiNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


Dodeca-1,11-diene

Compound Details

Synonymous names
1,11-DODECADIENE
5876-87-9
dodeca-1,11-diene
Dodecadiene, 1,11-
MFCD00048156
DTXSID60207492
AKOS006229978
BS-22654
SY055028
DB-053262
D0283
D89622
Microorganism:

Yes

IUPAC namedodeca-1,11-diene
SMILESC=CCCCCCCCCC=C
InchiInChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-12H2
FormulaC12H22
PubChem ID22170
Molweight166.3
LogP6.3
Atoms12
Bonds9
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes
Supernatural-IDSN0158836

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaPseudomonas Sp.stimulate growth in Arabidopsis thaliana seedlings depending on inoculum concentrationavocado trees (Persea americana) rhizosphereGamboa-Becerra et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Sp.DYGS mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaSPME/GC-MSno


(3E)-penta-1,3-diene

Mass-Spectra

Compound Details

Synonymous names
1,3-PENTADIENE
trans-1,3-Pentadiene
trans-Piperylene
2004-70-8
(3E)-penta-1,3-diene
1,3-Pentadiene, (3E)-
(E)-1,3-Pentadiene
504-60-9
Piperylene
1-Methylbutadiene
trans-1-Methylbutadiene
trans-Penta-1,3-diene
RCRA waste number U186
1,3-PENTADIENE, (E)-
Pentadiene
(3E)-1,3-Pentadiene
00OA1GPF8R
(E)-CH2=CHCH=CHCH3
NSC-73901
68308-15-6
(E)-penta-1,3-diene
CCRIS 8964
CH2=CHCH=CHCH3
Pentadiene, 1,3-
HSDB 6063
HSDB 6139
EINECS 207-995-2
EINECS 217-909-5
NSC 73901
RCRA waste no. U186
UNII-00OA1GPF8R
BRN 1523657
BRN 1523659
UNII-FW963NF88B
41050-31-1
(e)-piperylene
E-1,3-pentadiene
E-1, 3-pentadiene
1,trans-3-Pentadiene
PIPERYLENE, TRANS-
EC 207-995-2
4-01-00-00994 (Beilstein Handbook Reference)
4-01-00-00995 (Beilstein Handbook Reference)
1,3-TRANS-PENTADIENE
FW963NF88B
trans-1,3-Pentadiene, 90%
CHEBI:74165
DTXSID50858710
NSC73901
AKOS015913480
TRANS-1-METHYL-1,3-BUTADIENE
1,3-PENTADIENE (3E)-FORM [MI]
trans-1,3-Pentadiene, analytical standard
NS00002139
P0647
P1841
trans-1,3-Pentadiene (stabilized with TBC)
D91991
Q126292
J-012974
Microorganism:

Yes

IUPAC name(3E)-penta-1,3-diene
SMILESCC=CC=C
InchiInChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
FormulaC5H8
PubChem ID62204
Molweight68.12
LogP2.4
Atoms5
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes
CHEBI-ID74165
Supernatural-IDSN0289369-02

mVOC Specific Details

Boiling Point
DegreeReference
42 °C peer reviewed
Volatilization
The Henry's Law constant for trans-1,3-pentadiene is estimated as 0.12 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that trans-1,3-pentadiene is expected to volatilize rapidly 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 51 min(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 3.3 days(SRC). trans-1,3-Pentadiene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of trans-1,3-pentadiene from dry soil surfaces may exist based upon a vapor pressure of 411 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng NY, NY: Hemisphere Pub Corp Vol 2 (1989)
Literature: #The Henry's Law constant for 1,3-pentadiene is estimated as 0.069 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1,3-pentadiene is expected to volatilize rapidly 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 1 hour(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 78 hours(SRC). 1,3-Pentadiene's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,3-pentadiene from dry soil surfaces exists based upon a vapor pressure of 405 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY, NY: McGraw-Hill 6th ed (1984)
Soil Adsorption
The Koc of trans-1,3-pentadiene is estimated as 500(SRC), using a measured log Kow of 2.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that trans-1,3-pentadiene is expected to have low mobility in soil(SRC).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal, Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #The Koc of 1,3-pentadiene is estimated as 500(SRC), using a log Kow of 2.44(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1,3-pentadiene is expected to have low mobility in soil(SRC).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res. Lab., Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
411 mm Hg @ 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
405 mm Hg @ 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY, NY: McGraw-Hill 6th ed (1984)

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilispig (Sus scrofa domesticus) carcassCernosek et al. 2020
ProkaryotaIgnatzschineria Indicapig (Sus scrofa domesticus) carcassCernosek et al. 2020
EukaryotaTuber Aestivumn/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaTuber Simonean/aAyme Truffe of Grignan, 26230 FranceMarch et al. 2006
EukaryotaAspergillus Versicolornadamp indoor environments, food productsSunesson et al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisNutrient AgarSPME-GC-MSno
ProkaryotaIgnatzschineria IndicaNutrient AgarSPME-GC-MSno
EukaryotaTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MSno
EukaryotaAspergillus VersicolorDG18GC/MSno


1,2,3,4-tetrachloro-5,5-dimethoxycyclopenta-1,3-diene

Compound Details

Synonymous names
2207-27-4
1,2,3,4-Tetrachloro-5,5-dimethoxycyclopentadiene
5,5-Dimethoxy-1,2,3,4-tetrachlorocyclopentadiene
1,2,3,4-Tetrachloro-5,5-dimethoxycyclopenta-1,3-diene
1,3-Cyclopentadiene, 1,2,3,4-tetrachloro-5,5-dimethoxy-
5,5-Dimethyl-1,2,3,4-tetrachlorocyclopentadiene
NSC5584
2,3,4,5-Tetrachlorocyclopentadienone dimethyl acetal
5,5-Dimethoxytetrachlorocyclopentadiene
Cyclopentadienone, tetrachloro-, dimethyl acetal
1,1-Dimethoxy-2,3,4,5-tetrachlorocyclopentadiene
2,3,4,5-Tetrachloro-1,1-dimethoxycyclopentadiene
SCHEMBL819195
CHEMBL4072829
DTXSID20176559
NSC 5584
NSC-5584
EINECS 218-623-3
2,4-Cyclopentadien-1-one, 2,3,4,5-tetrachloro-, dimethyl acetal
MFCD00001353
AKOS015913442
LS-13258
Tetrachlorocyclopentadienone dimethyl ketal
Tetrachlorocyclopentadienone dimethyl acetal
AI3-23893
1, 1,2,3,4-tetrachloro-5,5-dimethoxy-
A4749
CS-0450016
NS00027048
T0928
D92419
Q-102034
1,2,3,4-Tetrachloro-5,5-dimethoxy-1,3-cyclopentadiene
5,5-dimethoxy-1,2,3,4-tetrachlorocyclopenta-1,3-diene
5,5-Dimethoxy-1,2,3,4-tetrachlorocyclopentadiene, 96%
1, 2, 3, 4-Tetrachloro-5, 5-dimethoxy-1,3-cyclopentadiene
InChI=1/C7H6Cl4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H
Microorganism:

No

IUPAC name1,2,3,4-tetrachloro-5,5-dimethoxycyclopenta-1,3-diene
SMILESCOC1(C(=C(C(=C1Cl)Cl)Cl)Cl)OC
InchiInChI=1S/C7H6Cl4O2/c1-12-7(13-2)5(10)3(8)4(9)6(7)11/h1-2H3
FormulaC7H6Cl4O2
PubChem ID75154
Molweight263.9
LogP2.5
Atoms13
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationhalogenated compounds ethers cycloalkadienes chlorides

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno


Undeca-1,10-diene

Mass-Spectra

Compound Details

Synonymous names
1,10-Undecadiene
undeca-1,10-diene
13688-67-0
Undecadiene, 1,10-
1,10-undexadiene
DTXSID90159990
CHEBI:157731
MFCD00059203
AKOS025146509
AS-75700
CS-0337573
U0024
T71737
A852540
InChI=1/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-11H
Microorganism:

Yes

IUPAC nameundeca-1,10-diene
SMILESC=CCCCCCCCC=C
InchiInChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-11H2
FormulaC11H20
PubChem ID139543
Molweight152.28
LogP5.7
Atoms11
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons
CHEBI-ID157731

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAFilipiak et al. 2012
ProkaryotaPseudomonas AeruginosaNATimm et al. 2018
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosatryptic soy brothTD/GC-MSno
ProkaryotaPseudomonas AeruginosaMOPS glucose+EZSPME, GC-MSno
ProkaryotaPseudomonas AeruginosaTSASPME, GC-MSno
ProkaryotaPseudomonas Sp.DYGS mediaHS-SPME/GC-MSno


(3E)-octa-1,3-diene

Compound Details

Synonymous names
1,3-Octadiene
Octadiene
1002-33-1
(3E)-octa-1,3-diene
(E)-1,3-Octadiene
63597-41-1
1,3-Octadiene, E
1,3-Octadiene, trans
UN2309
(3E)-1,3-Octadiene
39491-65-1
Octadiene [UN2309] [Flammable liquid]
(3E)-1,3-Octadiene #
(E)-octa-1,3-diene
CHEBI:89638
DTXSID301020810
AKOS006274075
Octadiene [UN2309] [Flammable liquid]
Q27161833
Microorganism:

No

IUPAC name(3E)-octa-1,3-diene
SMILESCCCCC=CC=C
InchiInChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
FormulaC8H14
PubChem ID517653
Molweight110.2
LogP3.6
Atoms8
Bonds4
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes
CHEBI-ID89638
Supernatural-IDSN0315124-01

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTrichoderma Asperellumreduce downy mildew severity on Vitis vinifera (grapevine plants)Cotxarrera et al., 2002Lazazzara et al. 2021
EukaryotaTrichoderma Atroviridereduce downy mildew severity on Vitis vinifera (grapevine plants)Pertot et al., 2008Lazazzara et al. 2021
EukaryotaTrichoderma Harzianumreduce downy mildew severity on Vitis vinifera (grapevine plants)Eladet al., 1997Lazazzara et al. 2021
EukaryotaMalassezia SympodialisFungal Biodiversity Center (WesterdijkInstitute, Utrecht, The Netherlands)Rios-Navarro et al. 2023
EukaryotaTrichoderma VirensNACrutcher et al. 2013
EukaryotaTrichoderma AtrovirideNACrutcher et al. 2013
EukaryotaTrichoderma ReeseiNACrutcher et al. 2013
EukaryotaPenicillium Paneumn/aNAChitarra et al. 2004
EukaryotaTrichoderma Viriden/aNAHung et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTrichoderma AsperellumPDA mediaHS-SPME/GC-MSyes
EukaryotaTrichoderma AtroviridePDA mediaHS-SPME/GC-MSyes
EukaryotaTrichoderma HarzianumPDA mediaHS-SPME/GC-MSyes
EukaryotaMalassezia Sympodialismodified Dixon agarHS-SPME/GC-MSno
EukaryotaTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
EukaryotaPenicillium PaneumMalt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.no
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSno


4-methyl-1-prop-1-en-2-ylcyclohexene

Compound Details

Synonymous names
p-Mentha-3,8-diene
586-67-4
Cyclohexene, 4-methyl-1-(1-methylethenyl)-
4-methyl-1-prop-1-en-2-ylcyclohexene
3,8-p-Menthadiene
DTXSID60334757
1-Isopropenyl-4-methyl-cyclohexene
1-Isopropenyl-4-methyl-1-cyclohexene #
4-methyl-1-(1-methylethenyl)-cyclohexene
Microorganism:

Yes

IUPAC name4-methyl-1-prop-1-en-2-ylcyclohexene
SMILESCC1CCC(=CC1)C(=C)C
InchiInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,9H,1,4-5,7H2,2-3H3
FormulaC10H16
PubChem ID521851
Molweight136.23
LogP3.7
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationterpenes unsaturated hydrocarbons alkadienes
Supernatural-IDSN0007436

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Dodeca-1,7-diene

Compound Details

Synonymous names
1,7-Dodecadiene
188746-65-8
DTXSID60336953
Microorganism:

No

IUPAC namedodeca-1,7-diene
SMILESCCCCC=CCCCCC=C
InchiInChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h3,10,12H,1,4-9,11H2,2H3
FormulaC12H22
PubChem ID537544
Molweight166.3
LogP5.3
Atoms12
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus CystidiosusnanaUsami et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus CystidiosusnaGC/MS, GC-O, AEDAno


3-ethyl-2,5-dimethylhexa-1,3-diene

Compound Details

Synonymous names
62338-07-2
1,3-Hexadiene, 3-ethyl-2,5-dimethyl-
DTXSID00338431
3-ethyl-2,5-dimethyl-1,3-hexadiene
2,5-Dimethyl-3-ethyl-1,3-hexadiene
DB-302468
Microorganism:

Yes

IUPAC name3-ethyl-2,5-dimethylhexa-1,3-diene
SMILESCCC(=CC(C)C)C(=C)C
InchiInChI=1S/C10H18/c1-6-10(9(4)5)7-8(2)3/h7-8H,4,6H2,1-3,5H3
FormulaC10H18
PubChem ID549065
Molweight138.25
LogP4.5
Atoms10
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Compound Details

Synonymous names
2,3-Nonadiene
22433-34-7
DTXSID60338477
QPYQHAPIBCQICN-UHFFFAOYSA-N
Microorganism:

No

IUPAC name
SMILESCCCCCC=C=CC
InchiInChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,7H,4,6,8-9H2,1-2H3
FormulaC9H16
PubChem ID549311
Molweight124.22
LogP3.3
Atoms9
Bonds4
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaXylaria Sp.naHaematoxylon brasiletto, Morelos, MexicoSánchez-Ortiz et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaXylaria Sp.PDA mediumSPME-GC/MSyes


(3E)-2-methylpenta-1,3-diene

Mass-Spectra

Compound Details

Synonymous names
2-METHYL-1,3-PENTADIENE
trans-2-Methyl-1,3-pentadiene
926-54-5
(3E)-2-methylpenta-1,3-diene
1118-58-7
2-Methylpenta-1,3-diene
2,4-Dimethyl-1,3-butadiene
RU7NHQ8VSH
2-Methyl-1,3-pentadiene,c&t
CH2=C(CH3)CH=CHCH3
trans-2-Methylpenta-1,3-diene
NSC-123452
EINECS 213-136-2
EINECS 214-264-1
NSC123452
1,3-Pentadiene, 2-methyl-, (E)-
NSC 123452
UNII-RU7NHQ8VSH
2-methyl-penta-1,3-trans-diene
(3E)-2-Methyl-1,3-pentadiene
DTXSID101020907
(E)-CH2=C(CH3)CH=CHCH3
AKOS006229866
1,3-pentadiene, 2-methyl-, (3E)-
DB-246406
NS00079680
W-109642
InChI=1/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4
Microorganism:

No

IUPAC name(3E)-2-methylpenta-1,3-diene
SMILESCC=CC(=C)C
InchiInChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3/b5-4+
FormulaC6H10
PubChem ID638070
Molweight82.14
LogP2.7
Atoms6
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons
Supernatural-IDSN0321568-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPaecilomyces Variotiinacompost, soils, food productsSunesson et al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPaecilomyces VariotiiMEAGC/MSno


(2E,4E)-hexa-2,4-diene

Compound Details

Synonymous names
2,4-HEXADIENE
(2E,4E)-hexa-2,4-diene
5194-51-4
Dipropenyl
592-46-1
trans,trans-2,4-Hexadiene
2,4-Hexadiene, (E,E)-
2,4-hexadiene, (2E,4E)-
Bipropenyl
trans,trans-Hexa-2,4-diene
(2E,4E)-2,4-Hexadiene
1,4-Dimethylbutadiene
8NFN12O8UQ
(E),(E)-CH3CH=CHCH=CHCH3
68514-38-5
EINECS 209-757-3
NSC 74169
UNII-5YFI5QMF73
UNII-8NFN12O8UQ
CCRIS 8962
EINECS 225-980-9
EINECS 271-040-6
MFCD00009297
EC 271-040-6
Trans-trans-2,4-hexadiene
5YFI5QMF73
trans, trans-2,4-hexadiene
2,4-Hexadiene,(2E,4E)-
(E,E)-2,4-HEXADIENE
DTXSID10859501
(2E,4E)-2,4-Hexadiene #
2,4-Hexadiene (contains isomers)
3-Hydroxy-4-methoxy-benzenepropanol
AKOS015903031
BP-10039
DB-257148
J147.953I
NS00046024
TRANS,TRANS-1,4-DIMETHYL-1,3-BUTADIENE
Q27270785
InChI=1/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4
Microorganism:

Yes

IUPAC name(2E,4E)-hexa-2,4-diene
SMILESCC=CC=CC
InchiInChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
FormulaC6H10
PubChem ID638071
Molweight82.14
LogP2.8
Atoms6
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


(2Z,4Z)-hexa-2,4-diene

Compound Details

Synonymous names
cis,cis-2,4-Hexadiene
(2Z,4Z)-2,4-Hexadiene
6108-61-8
2,4-Hexadiene, (Z,Z)-
(z,z)-2,4-hexadiene
(Z),(Z)-2,4-Hexadiene
(2Z,4Z)-hexa-2,4-diene
2,4-Hexadiene, (2Z,4Z)-
GBO62BQE9B
(Z),(Z)-CH3CH=CHCH=CHCH3
UNII-GBO62BQE9B
cis-2,cis-4-Hexadiene
cis-2-cis-4-hexadienen
DTXSID00873539
APPOKADJQUIAHP-GLIMQPGKSA-N
J469.959I
Q27279016
Microorganism:

No

IUPAC name(2Z,4Z)-hexa-2,4-diene
SMILESCC=CC=CC
InchiInChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4-
FormulaC6H10
PubChem ID5326156
Molweight82.14
LogP2.8
Atoms6
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes unsaturated hydrocarbons

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAHeddergott et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrianSPME/GC-MSno


(4E)-undeca-1,4-diene

Compound Details

Synonymous names
1,4-Undecadiene
(4E)-undeca-1,4-diene
55976-13-1
1,4-UNDECADIENE (E)
(E)-1,4-Undecadiene
(4E)-1,4-Undecadiene
1,4-Undecadiene, (E)-
1,4-Undecadiene, (4E)-
53786-93-9
R8Y31DY32H
NSC-244871
UNII-R8Y31DY32H
NSC244871
(4E)-1,4-Undecadiene #
CHEBI:187080
KHZYHTLTISWFGH-VQHVLOKHSA-N
NSC 244871
Q27287983
Microorganism:

Yes

IUPAC name(4E)-undeca-1,4-diene
SMILESCCCCCCC=CCC=C
InchiInChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,7,9H,1,4-6,8,10-11H2,2H3/b9-7+
FormulaC11H20
PubChem ID5358328
Molweight152.28
LogP5
Atoms11
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkadienes
CHEBI-ID187080
Supernatural-IDSN0186178-01

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaPseudomonas Azotoformansisolate from Irish potato soilsHeenan-Daly et al. 2021
ProkaryotaPseudomonas TolaasiinanaLo Cantore et al. 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Sp.DYGS mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas AzotoformansTSB mediaSPME/GC-MSno
ProkaryotaPseudomonas TolaasiiKBSPME-GCno