Results for:
Species: Paenibacillus ehimensis

Furan-2-ylmethanol

Mass-Spectra

Compound Details

Synonymous names
FURFURYL ALCOHOL
98-00-0
2-Furanmethanol
2-Furylmethanol
furan-2-ylmethanol
2-Furancarbinol
Furfural alcohol
2-Furylcarbinol
2-Furanylmethanol
Furfuranol
2-Furfuryl alcohol
Furfurylalcohol
Furfuralcohol
5-Hydroxymethylfuran
2-(Hydroxymethyl)furan
Furyl alcohol
2-Hydroxymethylfuran
Furylcarbinol
alpha-Furylcarbinol
Furan-2-yl-methanol
2-Furfurylalkohol
Furfurylcarb
(2-furyl)methanol
Methanol, (2-furyl)-
2-hydroxymethylfurane
25212-86-6
2-Furane-methanol
Furanmethanol
Furylcarbinol (VAN)
NCI-C56224
2-furanemethanol
FEMA No. 2491
Furan-2-methanol
NSC 8843
(furan-2-yl)methanol
CCRIS 2922
HSDB 711
DTXSID2025347
CHEBI:207496
EINECS 202-626-1
Qo furfuryl alcohol
UNII-D582054MUH
BRN 0106291
Furfurylalcohol-d2
.alpha.-Furylcarbinol
alpha-Furfuryl alcohol
AI3-01171
D582054MUH
NSC-8843
.alpha.-Furfuryl alcohol
DTXCID105347
EC 202-626-1
5-17-03-00338 (Beilstein Handbook Reference)
Furfuryl alcohol, 98%
(2-FURYL)-METHANOL (FURFURYLALCOHOL)
FURFURYL ALCOHOL (IARC)
FURFURYL ALCOHOL [IARC]
2-Furfurylalkohol [Czech]
CAS-98-00-0
FURFURYLALCOHOLRESIN
UN2874
2-Hydroxymethylfuran; 2-Furylmethanol; 2-Furfurylalcohol
furylmethanol
2-Furfurylalcohol
alpha -Furylcarbinol
MFCD00003252
PFFA
(2-furyl)-Methanol
Furfuryl alcohol [UN2874] [Poison]
2-Hydroxymethyl-Furan
alpha -Furfuryl alcohol
Furfuryl alcohol, 8CI
2- FURANCARBINOL
2- FURANYLMETHANOL
2-Furfurylalkohol(CZECH)
Epitope ID:136037
furfuryl alcohol (furfurol)
WLN: T5OJ B1Q
CHEM-REZ 200
2-Furane-methanol (furfurol)
FURFURYL ALCOHOL [MI]
FURFURYL ALCOHOL [FCC]
CHEMBL308187
FURFURYL ALCOHOL [FHFI]
FURFURYL ALCOHOL [HSDB]
CHEBI:53371
FEMA 2491
Furfuryl alcohol, >=97%, FG
NSC8843
2-Furanmethanol (furfuryl alcohol)
2-Furylmethanol (ACD/Name 4.0)
STR01021
Tox21_202102
Tox21_303093
Furfuryl alcohol, analytical standard
AKOS000119178
AM81811
MCULE-4977977402
UN 2874
Furfuryl alcohol [UN2874] [Poison]
Furfuryl alcohol, natural, >=95%, FG
NCGC00249166-01
NCGC00256987-01
NCGC00259651-01
93793-62-5
DB-016149
DB-254877
F0076
NS00003728
EN300-19106
C20441
Q27335
A845784
J-521401
F0001-2310
Z104472794
InChI=1/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H
Microorganism:

Yes

IUPAC namefuran-2-ylmethanol
SMILESC1=COC(=C1)CO
InchiInChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
FormulaC5H6O2
PubChem ID7361
Molweight98.1
LogP0.3
Atoms7
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic alcohols alcohols heterocyclic compounds aromatic compounds
CHEBI-ID207496
Supernatural-IDSN0436308

mVOC Specific Details

Boiling Point
DegreeReference
171 °C peer reviewed
Volatilization
The Henry's Law constant for furfuryl alcohol is estimated as 7.9X10-8 atm-cu m/mole(SRC) derived from its vapor pressure, 0.609 mm Hg(1), and an assigned value for water solubility of 1X10+6 mg/L (miscible)(2). This Henry's Law constant indicates that furfuryl alcohol is expected to be essentially nonvolatile from water surfaces(3). Furfuryl alcohol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Furfuryl alcohol may volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) McKillip WJ, Sherman E; in Kirk-Othmer Encycl Chem Tech 3rd ed 11: 499-527 (1978) (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 furfuryl alcohol is estimated as 34(SRC), using a log Kow of 0.28(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that furfuryl alcohol is expected to have very high mobility in soil. The pKa of furfuryl alcohol is 9.55(4), indicating that this compound will primarily exist in its neutral form in the environment(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 13 (1995) (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) (4) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No.23. NY,NY: Pergamon pp. 989 (1979) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
0.609 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
ProkaryotaEscherichia ColiNANALawal et al. 2018a
ProkaryotaStaphylococcus AureusNANALawal et al. 2018a
ProkaryotaPaenibacillus Ehimensisantifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26Bcoral reefs of Providencia and Santa CatalinaGuio et al. 2020
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
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaFusarium VerticillioidesNADickschat et al. 2011
ProkaryotaPseudomonas Vranovensisnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Chlororaphisnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Fluorescensnarhizosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaPseudomonas Frederiksbergensisnaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
ProkaryotaBacillus SubtilisNANALee et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno
ProkaryotaEscherichia ColiASMTD/GC-MSno
ProkaryotaStaphylococcus AureusASMTD/GC-MSno
ProkaryotaPaenibacillus EhimensisLB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaFusarium Verticillioidesno
ProkaryotaPseudomonas VranovensisLB mediumGC/MSyes
ProkaryotaPseudomonas ChlororaphisLB mediumGC/MSyes
ProkaryotaPseudomonas FluorescensLB mediumGC/MSyes
ProkaryotaPseudomonas FrederiksbergensisLB mediumGC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


Undecanoic Acid

Compound Details

Synonymous names
UNDECANOIC ACID
112-37-8
Hendecanoic acid
Undecylic acid
undecanoate
n-Undecanoic acid
n-Undecoic acid
n-Undecylic acid
Undecoic acid
1-Decanecarboxylic acid
FEMA No. 3245
undecanoicacid
Undecanoate [USAN]
Undekansaeure
NSC-7885
CHEBI:32368
MFCD00002730
Undecanoate;Hendecanoic acid
138ON3IIQG
DTXSID8021690
NSC7885
64118-43-0
1-decanecarboxylate
C11:0
NSC 7885
EINECS 203-964-2
UNII-138ON3IIQG
BRN 1759287
AI3-02280
undecansäure
Undecanoic acid, 98%
63400-07-7
bmse000563
SCHEMBL9266
NCIOpen2_009435
4-02-00-01068 (Beilstein Handbook Reference)
WLN: QV10
CH3-[CH2]9-COOH
UNDECANOIC ACID [FHFI]
UNDECANOIC ACID [INCI]
CHEMBL108030
DTXCID001690
GTPL5533
QSPL 035
QSPL 155
QSPL 192
Undecanoic acid, >=97%, FG
HMS3740G13
Tox21_201031
Undecanoic acid, analytical standard
BDBM50511006
LMFA01010011
AKOS000276906
AM85321
CS-W004282
DS-6048
FA 11:0
HY-W004282
MCULE-5110587542
PB44018
NCGC00248901-01
NCGC00258584-01
BP-27912
CAS-112-37-8
SY007756
DB-222294
NS00014192
S9454
U0004
EN300-19485
C17715
P19940
A802562
Q425988
J-002761
75EF58E9-1C6B-4875-8B82-D0B7A10FAEA2
F2191-0248
Z104473988
Microorganism:

Yes

IUPAC nameundecanoic acid
SMILESCCCCCCCCCCC(=O)O
InchiInChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
FormulaC11H22O2
PubChem ID8180
Molweight186.29
LogP3.7
Atoms13
Bonds9
H-bond Acceptor2
H-bond Donor1
Chemical Classificationcarboxylic acid organic acids
CHEBI-ID32368
Supernatural-IDSN0467552

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPaenibacillus Ehimensisantifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26Bcoral reefs of Providencia and Santa CatalinaGuio et al. 2020
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPaenibacillus EhimensisLB mediaHS-SPME/GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


2-phenylacetonitrile

Mass-Spectra

Compound Details

Synonymous names
Phenylacetonitrile
Benzeneacetonitrile
2-Phenylacetonitrile
BENZYL CYANIDE
140-29-4
alpha-Tolunitrile
Benzyl nitrile
alpha-Cyanotoluene
(Cyanomethyl)benzene
Phenyl acetyl nitrile
Benzylnitrile
Acetonitrile, phenyl-
benzylcyanide
Benzylkyanid
Phenyl-acetonitrile
USAF KF-21
Toluene, alpha-cyano-
Acetic acid, phenyl-nitrile
2-phenylethanenitrile
.omega.-Cyanotoluene
CCRIS 4698
NSC 118418
Phenacetonitrile
HSDB 2103
Phenylacetonitrile, liquid
omega-Cyanotoluene
EINECS 205-410-5
.alpha.-Tolunitrile
UNII-23G40PRP93
.alpha.-Cyanotoluene
2-phenyl-acetonitrile
DTXSID2021492
AI3-04975
23G40PRP93
Toluene, .alpha.-cyano-
NSC-118418
BENZYL CYANIDE-13C
DTXCID401492
CHEBI:25979
BENZYL-ALPHA-13C CYANIDE
EC 205-410-5
MFCD00001894
PHENYLACETONITRILE-2,2-D2
BENZYL-D7 CYANIDE, 98 ATOM % D
WLN: NC1R
Benzylkyanid [Czech]
TRIAMTERENE IMPURITY D (EP IMPURITY)
TRIAMTERENE IMPURITY D [EP IMPURITY]
UN2470
enzylcyanide
phenylacetonitile
phenylacteonitrile
Cyanophenylmethane
alpha -cyano-
alpha -tolunitrile
phenyl acetonitrile
BnCN
alpha -cyanotoluene
benzene acetonitrile
benzene-acetonitrile
alpha-Cyano-Toluene
Ethyl2-Fluoroacrylate
alpha-phenylacetonitrile
Benzyl cyanide, 98%
Toluene, alpha -cyano-
Benzeneacetonitrile, 9CI
Benzyl cyanide, >=99%
Phenylacetonitrile, liquid [UN2470] [Poison]
BENZYL CYANIDE [MI]
SCHEMBL37831
BENZYL CYANIDE [HSDB]
laquo Omegaraquo -cyanotoluene
CHEMBL3560735
NSC3407
Benzyl cyanide, analytical standard
NSC-3407
Phenylacetonitrile (Benzyl Cyanide)
Tox21_200217
NSC118418
STL199233
AKOS000118943
MCULE-3500109780
UN 2470
NCGC00090854-01
NCGC00090854-02
NCGC00257771-01
CAS-140-29-4
DB-004016
NS00009919
P0128
Phenylacetonitrile, liquid [UN2470] [Poison]
A807640
Q425620
J-519675
InChI=1/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H
Microorganism:

Yes

IUPAC name2-phenylacetonitrile
SMILESC1=CC=C(C=C1)CC#N
InchiInChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2
FormulaC8H7N
PubChem ID8794
Molweight117.15
LogP1.6
Atoms9
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids nitriles nitrogen compounds aromatic compounds
CHEBI-ID25979
Supernatural-IDSN0355878

mVOC Specific Details

Boiling Point
DegreeReference
233.5 °C peer reviewed
Volatilization
The Henry's Law constant for benzyl cyanide is estimated as 1.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 8.9X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that benzyl cyanide is expected to volatilize 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 5.7 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 6.4 days(SRC). Benzyl cyanide's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzyl cyanide is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) O'Neil MJ, ed; The Merck Index. 13th ed Whitehouse Station, NJ: Merck and Co., Inc., p.194 (2001) (2) Chemicals Inspection and Testing Institute; Biodegradation and bioaccumulation data of existing chemicals based on the CSCL Japan. Japan Chemical Industry Ecology - Toxicology and Information Center. ISBN 4-89074-101-1 (1992) (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 benzyl cyanide is estimated as 170(SRC), using a log Kow of 1.56(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that benzyl cyanide is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 39 (1995) (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
0.089 mm Hg at 25 deg C /Extrapolated/O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 194
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaStreptococcus AgalactiaeNANAJünger et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAJünger et al. 2012
ProkaryotaPaenibacillus Ehimensisantifungal activity against phytopathogenic fungi Colletotrichum gloeosporioides 26Bcoral reefs of Providencia and Santa CatalinaGuio et al. 2020
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
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
EukaryotaBotrytis CinereaNAKikuchi et al. 1983
ProkaryotaSerratia Plymuthican/aNAKai et al. 2007
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus AgalactiaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus PneumoniaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaPaenibacillus EhimensisLB mediaHS-SPME/GC-MSno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano
ProkaryotaNannocystis Exedensn/an/ano
EukaryotaBotrytis Cinereano
ProkaryotaSerratia Plymuthican/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno