Results for:
PubChem ID: 6557

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