Results for:
chemical Classification: Nitrile

Pyridine-3-carbonitrile

Compound Details

Synonymous names
3-cyanopyridine
Nicotinonitrile
100-54-9
3-PYRIDINECARBONITRILE
pyridine-3-carbonitrile
Nicotinic acid nitrile
3-Pyridinenitrile
3-Pyridylcarbonitrile
3-Azabenzonitrile
3-Cyjanopirydyna
Nitryl kwasu nikotynowego
NSC 17558
DTXSID1026665
CHEBI:86556
MFCD00006372
NSC-17558
X64V0K6260
DTXCID606665
3-Cyjanopirydyna [Polish]
CAS-100-54-9
HSDB 5335
3-Pyridinecarboxylic acid, nitrile
Nitryl kwasu nikotynowego [Polish]
EINECS 202-863-0
BRN 0107711
AI3-15766
UNII-X64V0K6260
3-cyano pyridine
3-Pyridyl cyanide
PncA Inhibitor, 5
Pyridine, 3-cyano-
bmse000622
EC 202-863-0
SCHEMBL28776
5-22-02-00115 (Beilstein Handbook Reference)
Nicotinamidase Inhibitor, 23
3-Pyridinecarbonitrile, 98%
CHEMBL3181972
BDBM92856
NSC17558
Tox21_201669
Tox21_300354
BBL037217
STK046164
3-PYRIDINECARBONITRILE [HSDB]
AKOS000119616
3-Pyridinecarbonitrile; Nicotinonitrile
AC-2424
AM81277
FG-0468
MCULE-9131126037
SB52234
NCGC00248004-01
NCGC00248004-02
NCGC00254450-01
NCGC00259218-01
DB-023674
CS-0003918
NS00008250
EN300-18318
P19604
AC-907/25014098
W-108955
Q18730591
Z57899719
F2108-0102
6C16C9E3-90DC-4565-9F55-F6CC5D13CC33
InChI=1/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5
Microorganism:

Yes

IUPAC namepyridine-3-carbonitrile
SMILESC1=CC(=CN=C1)C#N
InchiInChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
FormulaC6H4N2
PubChem ID79
Molweight104.11
LogP0.2
Atoms8
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitrogen compounds nitriles pyridines aromatic nitrogens heterocyclic compounds
CHEBI-ID86556
Supernatural-IDSN0119584

mVOC Specific Details

Boiling Point
DegreeReference
206.9 °C peer reviewed
Volatilization
The Henry's Law constant for 3-pyridinecarbonitrile is 2.74X10-7 atm-cu m/mole(1). This Henry's Law constant indicates that 3-pyridinecarbonitrile is not expected to volatilize from water and moist soil surfaces(2). 3-Pyridinecarbonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.296 mm Hg(3).
Soil Adsorption
The Koc of 3-pyridinecarbonitrile is estimated as 37(SRC), using a measured log Kow of 0.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-pyridinecarbonitrile is expected to have very high mobility in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno


Formonitrile

Compound Details

Synonymous names
hydrogen cyanide
hydrocyanic acid
Formonitrile
Prussic acid
Cyanwasserstoff
Blausaeure
Formic anammonide
Zaclondiscoids
Evercyn
Cyclon
74-90-8
Cyclone B
Aero Liquid HCN
Agent AC
Cyaanwaterstof
Blauwzuur
Cyjanowodor
Acido cianidrico
Acide cyanhydrique
methanenitrile
Caswell No. 483
Hydrogen cyanide [ISO]
hydridonitridocarbon
RCRA waste number P063
Blausaeure [German]
Carbon hydride nitride (CHN)
HSDB 165
HCN
UN 1051
hydrogen(nitridocarbonate)
EINECS 200-821-6
[CHN]
UNII-2WTB3V159F
AC [Cyanide]
EPA Pesticide Chemical Code 045801
AI3-31100-X
BRN 1718793
2WTB3V159F
143334-20-7
CHEBI:18407
Acide cyanhydrique [ISO-French]
Carbon nitride (C3N4)
HYDROCYANICUM ACIDUM
Zyklon B
CHEMBL183419
DTXSID9024148
EC 200-821-6
AC (CHEMICAL WARFARE AGENT)
AC (Cyanide)
Blausaeure (German)
(CHN)
Blauwzuur [Dutch]
Cyjanowodor [Polish]
Acide cyanhydrique (ISO-French)
Cyaanwaterstof [Dutch]
Cyanwasserstoff [German]
Acido cianidrico [Italian]
Acid, Hydrocyanic
Cyanide, Hydrogen
Acide cyanhydrique [French]
Graphitic Carbon Nitride
NA1613
UN1051
UN1613
UN1614
UN3294
RCRA waste no. P063
Zootic acid
Nitrilomethane #
Prussic acid, anhydrous, stabilized
Carbon hydride nitride
Hydrocyanic acid, anhydrous, stabilized
Hydrogen cyanide, anhydrous, stabilized
Prussic acid, unstabilized
UN 1613 (Salt/Mix)
UN 1614 (Salt/Mix)
HYDROGEN CYANIDE [MI]
Hydrocyanic acid (prussic), unstabilized [Forbidden]
DTXCID004148
HYDROGEN CYANIDE [HSDB]
HYDROGEN CYANIDE [WHO-DD]
HYDROCYANICUM ACIDUM [HPUS]
BDBM50152968
Hydrocyanic acid, anhydrous, stabilized, absorbed in a porous inert material
Hydrogen cyanide, anhydrous, stabilized, absorbed in a porous inert material
Prussic acid, anhydrous, stabilized, absorbed in a porous inert material
NA 1051
Hydrocyanic acid (prussic), unstabilized
CHN
Hydrogen cyanide, stabilized with <3% water
NS00077168
C01326
Q3416481
Graphitic carbon nitride, 99%, length: 1 - 10 mum
hydridonitridocarbonhydrogen(nitridocarbonate)methanenitrile
Hydrogen cyanide, stabilized with <3% water [UN1051] [Poison]
Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material
Hydrogen cyanide, stabilized, with <3% water and absorbed in a porous inert material [UN1614] [Poison]
Microorganism:

Yes

IUPAC nameformonitrile
SMILESC#N
InchiInChI=1S/CHN/c1-2/h1H
FormulaCHN
PubChem ID768
Molweight27.025
LogP0.1
Atoms2
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID18407
Supernatural-IDSN0203229

mVOC Specific Details

Boiling Point
DegreeReference
25.63 °C peer reviewed
Volatilization
Volatilization is expected to be the dominant fate process for hydrogen cyanide(1). A pKa of 9.2(2) indicates hydrogen cyanide will exist partially in the anion form at pH values of 5 to 9(SRC). At pH <9.2, most of the free cyanide should exist as hydrogen cyanide, a volatile form of cyanide. Wide variations in the rate of volatilization are expected since this process is affected by a number of parameters including temperature, pH, wind speed, and cyanide concentration(1). The Henry's Law constant for the neutral species is 1.33X10-4 atm-cu m/mole(3). This Henry's Law constant indicates that hydrogen cyanide is expected to volatilize from water surfaces(4). 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)(4) is estimated as 5 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)(4) is estimated as 3 days(SRC). Hydrogen cyanide's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hydrogen cyanide is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 742 mm Hg(5).
Soil Adsorption
The Koc of hydrogen cyanide is estimated as 15(SRC), using a log Kow of -0.25(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that hydrogen cyanide is expected to have very high mobility in soil. The pKa of hydrogen cyanide is 9.2(4), indicating that this compound will exist partially in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno


Acetonitrile

Mass-Spectra

Compound Details

Synonymous names
ACETONITRILE
Cyanomethane
Methyl cyanide
75-05-8
Ethanenitrile
Ethyl nitrile
Methanecarbonitrile
Methane, cyano-
Acetonitril
Cyanure de methyl
Methylkyanid
MeCN
USAF EK-488
RCRA waste number U003
Methylkyanid [Czech]
NCI-C60822
148642-19-7
NCMe
Cyanure de methyl [French]
Acetonitril [German, Dutch]
HSDB 42
Acetonitrile, anhydrous
CCRIS 1628
CH3CN
Acetonitrile with 0.1% ammonium acetate
NSC 7593
EINECS 200-835-2
UNII-Z072SB282N
DTXSID7020009
CHEBI:38472
AI3-00327
Z072SB282N
NSC-7593
DTXCID909
CH3-C#N
EC 200-835-2
ACETONITRILE WITH 0.1per cent AMMONIUM ACETATE
MFCD00001878
ACETONITRILE (II)
ACETONITRILE [II]
Acetonitrile [UN1648] [Flammable liquid]
ACETONITRILE (MART.)
ACETONITRILE [MART.]
Acetonitril (GERMAN, DUTCH)
Acetonitrile, for DNA synthesis
acetnitrile
Ethanonitrile
CCN
Acetonitrile, for HPLC, gradient grade, >=99.9%
UN1648
RCRA waste no. U003
acetonitile
acetonitnle
acetonitriie
acteonitril
acteonitrile
actonitrile
methylcyanide
methylnitrile
ace-tonitrile
aceto-nitrile
acetonitrile-
Acetonitrile ACS
CC.equiv.N
Acetonitrile LC-MS
Acetonitrile HPLC grade
H3CCN
ACETONITRILE [MI]
Acetonitrile, LCMS grade
ACETONITRILE CLUSTER
bmse000826
bmse000896
ACETONITRILE [HSDB]
Acetonitrile, HPLC Reagent
WLN: NC1
Acetonitrile, >=99.5%
ACETONITRILE [USP-RS]
Acetonitrile, puriss., 95%
CHEMBL45211
METHYL CYANIDE (MECN)
Acetonitrile, for chromatography
Acetonitrile UV/HPLC ACS grade
Acetonitrile, analytical standard
Acetonitrile for preparative HPLC
Acetonitrile, AR, >=99.5%
Acetonitrile, Environmental Grade
DTXSID20183561
NSC7593
Acetonitrile, anhydrous, 99.8%
Acetonitrile, >=99.5% (GC)
Acetonitrile, HPLC gradient Grade
Acetonitrile (anhydrous, 99.8%)
STR02933
Acetonitrile, far UV/gradient grade
Tox21_202481
Acetonitrile, HPLC Grade (Far UV)
Acetonitrile, p.a., dry, 99.9%
Acetonitrile, ReagentPlus(R), 99%
c1151
STL283937
Acetonitrile, Spectrophotometric Grade
Acetonitrile, >=99.8%, for HPLC
Acetonitrile, for HPLC, >=99.9%
AKOS000269067
InChI=1/C2H3N/c1-2-3/h1H
Acetonitrile, HPLC Plus, >=99.9%
MCULE-8803543318
NA 1648
UN 1648
Acetonitrile, >=99.5%, ACS reagent
Acetonitrile, ACS reagent, >=99.5%
Acetonitrile, AldraSORB(TM), 99.8%
Acetonitrile, purum, >=99.0% (GC)
CAS-75-05-8
Acetonitrile (for HPLC) isocratic grade
Acetonitrile, HPLC grade, >=99.93%
NCGC00091552-01
NCGC00260030-01
Acetonitrile 1000 microg/mL in Methanol
Acetonitrile, purification grade, 99.8%
Ultrapure Acetonitrile, for DNA synthesis
Acetonitrile, biotech. grade, >=99.93%
Acetonitrile, p.a., ACS reagent, 99.8%
Acetonitrile, SAJ first grade, >=99.0%
A0060
A0293
A0793
Acetonitrile, JIS special grade, >=99.5%
NS00002918
Acetonitrile, anhydrous, ZerO2(TM), 99.8%
EN300-21632
Acetonitrile, for HPLC-GC, >=99.8% (GC)
Acetonitrile, for UHPLC, for mass spectrometry
Acetonitrile, Supergradient HPLC Grade (Far UV)
Acetonitrile, spectrophotometric grade, >=99.5%
Q408047
Acetonitrile, for HPLC, for UV, >=99.9% (GC)
Acetonitrile, puriss. p.a., ACS reagent, 99.8%
J-008497
Acetonitrile, for preparative HPLC, >=99.8% (GC)
Acetonitrile, for synthesis of DNA, >=99.9% (GC)
for DNA synthesis, inverted exclamation markY99.9%(GC)
Acetonitrile with 0.1% Trifluoroacetic acid, LC-MS Grade
Acetonitrile, electronic grade, 99.999% trace metals basis
Acetonitrile, for HPLC, gradient grade, >=99.9% (GC)
Acetonitrile, for HPLC, gradient grade, >=99.90% (GC)
Acetonitrile, puriss. p.a., ACS reagent, >=99.5% (GC)
Acetonitrile with 0.1% ammonium acetate, tested for UHPLC-MS
Acetonitrile, for protein sequence analysis, >=99.8% (GC)
Acetonitrile, Vetec(TM) reagent grade, anhydrous, >=99.8%
Acetonitrile, Preparateur, >=99.9% (GC), Customized plastic drum
Acetonitrile, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5% (GC)
Acetonitrile, Pharmaceutical Secondary Standard; Certified Reference Material
Acetonitrile, Preparateur, >=99.9% (GC), One-time steel-plastic (SP) drum
Alcohol Determination - Acetonitrile, United States Pharmacopeia (USP) Reference Standard
Acetonitrile for oligo synthesis (Water < 10 ppm) NC-0609 2.5L 4 GL45 thread 4 L US38 thread, emp Biotech GmbH
Acetonitrile for oligo synthesis (Water content < 20 ppm) 2.5L GL45 thread, 4L US38 thread emp Biotech GmbH
Residual Solvent - Acetonitrile, Pharmaceutical Secondary Standard; Certified Reference Material
Residual Solvent Class 2 - Acetonitrile, United States Pharmacopeia (USP) Reference Standard
Microorganism:

Yes

IUPAC nameacetonitrile
SMILESCC#N
InchiInChI=1S/C2H3N/c1-2-3/h1H3
FormulaC2H3N
PubChem ID6342
Molweight41.05
LogP0
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID38472
Supernatural-IDSN0408370

mVOC Specific Details

Boiling Point
DegreeReference
81.6 °C peer reviewed
Volatilization
The Henry's Law constant for acetonitrile is 3.45X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that acetonitrile is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 12 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)(2) is estimated as 7.5 days(SRC). Acetonitrile's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Acetonitrile is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 88.8 mm Hg(3).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-23 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Boublik T et al; The Vapour Pressures of Pure Substances. Vol 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984)
Soil Adsorption
Acetonitrile has a reported measured Koc Value of 2.2(1). According to a classification scheme(2), this Koc value suggests that acetonitrile is expected to have very high mobility in soil(SRC).
Literature: (1) Chu W, Chan KH; Sci Total Environ 248: 1-10 (2000) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
88.8 mm Hg at 25 deg CBoublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAZhu et al. 2010
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaPseudomonas AeruginosaNANACarroll et al. 2005
ProkaryotaKlebsiella PneumoniaeNARees et al. 2017
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSBSESI-MSno
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaPseudomonas AeruginosaBlood agarSIFT-MSno
ProkaryotaPseudomonas AeruginosaPseudomonas selectiveSIFT-MSno
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extract/Low mediumGC/MSno


2-methylpropanenitrile

Compound Details

Synonymous names
Isobutyronitrile
2-METHYLPROPANENITRILE
78-82-0
Isopropyl cyanide
2-Methylpropionitrile
Propanenitrile, 2-methyl-
2-Cyanopropane
Isopropyl nitrile
Dimethylacetonitrile
Isopropylnitrile
1-Cyano-1-methylethane
Propanenitrile,2-methyl-
Isopropylkyanid
2-Methylpropane nitrile
alpha-Methylpropanenitrile
NSC 60536
UN2284
Isopropyl-d6Nitrile
.alpha.-Methylpropanenitrile
699AWF2WV2
DTXSID5026461
MFCD00001873
NSC-60536
DTXCID606461
Isopropylkyanid [Czech]
CAS-78-82-0
HSDB 5221
Propanoic acid, 2-methyl-, nitrile
EINECS 201-147-5
ISO BUTYRO NITRILE
BRN 1340512
UNII-699AWF2WV2
2-propylcyanide
AI3-28525
CCRIS 9442
iso-butyronitrile
ISOBUTANENITRILE
2-methyl-propionitrile
iso-C3H7CN
2-methyl-propanenitrile
Isobutyronitrile, 99%
Isobutyronitrile, 99.6%
(CH3)2CHCN
ISOBUTYRONITRILE [MI]
4-02-00-00853 (Beilstein Handbook Reference)
WLN: NCY1&1
CHEMBL1492874
CHEBI:28638
DTXSID30186003
NSC60536
Tox21_201929
Tox21_303042
AKOS000119968
MCULE-8390118776
UN 2284
UN-2284
NCGC00091769-01
NCGC00091769-02
NCGC00257156-01
NCGC00259478-01
2-Methylpropanenitrile, Isopropyl cyanide
I0112
NS00038007
EN300-19661
C02420
Isobutyronitrile [UN2284] [Flammable liquid]
InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H
J-510084
Q1960244
F0001-2057
Microorganism:

Yes

IUPAC name2-methylpropanenitrile
SMILESCC(C)C#N
InchiInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
FormulaC4H7N
PubChem ID6559
Molweight69.11
LogP0.5
Atoms5
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID28638

mVOC Specific Details

Boiling Point
DegreeReference
102 °C peer reviewed
Volatilization
The Henry's Law constant for 2-methylpropanenitrile is estimated as 5.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 2-methylpropanenitrile is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 16 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)(2) is estimated as 7 days(SRC). 2-Methylpropanenitrile is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 32.7 mm Hg(4).
Soil Adsorption
The Koc of 2-methylpropanenitrile is estimated as 37(SRC), using a log Kow of 0.46(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-methylpropanenitrile is expected to have very high mobility in soil(SRC).
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAKolk et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosis7H9 OADCTD/GC-MSno


Benzonitrile

Mass-Spectra

Compound Details

Synonymous names
BENZONITRILE
100-47-0
Cyanobenzene
Phenyl cyanide
Benzenenitrile
Benzoic acid nitrile
Benzene, cyano-
Benzenecarbonitrile
Phenylcyanide
Fenylkyanid
benzonitril
Fenylkyanid [Czech]
NSC 8039
HSDB 45
CCRIS 3184
AI3-24184
UNII-9V9APP5H5S
EINECS 202-855-7
9V9APP5H5S
UN2224
C6H5-CN
DTXSID7021491
CHEBI:27991
NSC-8039
DTXCID001491
EC 202-855-7
Benzonitrile [UN2224] [Poison]
MFCD00001770
CAS-100-47-0
benzo nitrile
4-cyanobenzene
benzonitrile solvent
WLN: NCR
BENZONITRILE [MI]
bmse000284
BENZONITRILE [HSDB]
SCHEMBL6640
MLS002454387
CHEMBL15819
NSC8039
Benzonitrile, anhydrous, >=99%
HMS3039F17
Benzonitrile, for HPLC, 99.9%
Tox21_201982
Tox21_302979
Benzonitrile, ReagentPlus(R), 99%
STK398186
AKOS000120125
AM10697
MCULE-9371683291
UN 2224
NCGC00091747-01
NCGC00091747-02
NCGC00256387-01
NCGC00259531-01
LS-13256
SMR001372003
B0082
NS00010846
EN300-19362
C09814
Q412567
J-000140
F1908-0163
Z104473628
Microorganism:

Yes

IUPAC namebenzonitrile
SMILESC1=CC=C(C=C1)C#N
InchiInChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
FormulaC7H5N
PubChem ID7505
Molweight103.12
LogP1.6
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids nitriles nitrogen compounds aromatic compounds
CHEBI-ID27991
Supernatural-IDSN0163807

mVOC Specific Details

Boiling Point
DegreeReference
190.7 °C peer reviewed
Volatilization
The Henry's Law constant for benzonitrile is estimated as 5.21X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.768 mm Hg(1), and water solubility of 2000 mg/L(2). This Henry's Law constant indicates that benzonitrile 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 20 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 9 days(SRC). Benzonitrile's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Benzonitrile is not expected to 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) Riddick JA et al; Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (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 benzonitrile is estimated as 150(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 benzonitrile is expected to have moderate mobility in soil(SRC).
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. 27 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Sept 15, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.768 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaEnterobacter CloacaeNANAJünger et al. 2012
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaProteus MirabilisNANAJünger et al. 2012
ProkaryotaPseudomonas AeruginosaNANAJünger et al. 2012
ProkaryotaSerratia MarcescensNANAJünger et al. 2012
ProkaryotaStaphylococcus EpidermidisNANAJünger et al. 2012
ProkaryotaStreptococcus PneumoniaeNANAJünger et al. 2012
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
ProkaryotaBacillus Muralisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Pumilusantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Subtilisantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Amyloliquefaciensantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaBacillus Megateriumantifungal activity against mycelial growth and spore germination of phytopathogenic Moniliophtora roreriphytopathology strain collection of El Colegio de la Frontera Sur (ECOSUR), Tapachula, Chiapas, MexicoDe la Cruz-López et al. 2022
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
ProkaryotaSerratia Plymuthicastimulates growth of Pseudomonas fluorescens Pf0-1maize rhizosphere, NetherlandsGarbeva et al. 2014
EukaryotaMetschnikowia LopburiensisNANALjunggren et al. 2019
ProkaryotaEnterobacter Sp.NANAAlmeida et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaEnterobacter CloacaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaProteus MirabilisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaPseudomonas AeruginosaColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaSerratia MarcescensColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStaphylococcus EpidermidisColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaStreptococcus PneumoniaeColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
ProkaryotaBacillus MuralisNA mediaSPME/GC-MSno
ProkaryotaBacillus PumilusNA mediaSPME/GC-MSno
ProkaryotaBacillus SubtilisNA mediaSPME/GC-MSno
ProkaryotaBacillus AmyloliquefaciensNA mediaSPME/GC-MSno
ProkaryotaBacillus MegateriumNA mediaSPME/GC-MSno
ProkaryotaStaphylococcus AureusLB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisLB media, MHB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
EukaryotaMetschnikowia Lopburiensisliquid YPD mediumGC-MSno
ProkaryotaEnterobacter Sp.LB broth supplemented with cryoprotectant solution (25 g L−1 gelatin, 50 g L−1 lactose, 10 g L−1 peptone, and 250 g L−1 glycerol)SPME with gas chromatograph (Agilent 7890A, Agilent Technologies) connected to a mass spectrometer (Pegasus® HT TOFMS, LECO Corporation)no


2-hydroxyacetonitrile

Compound Details

Synonymous names
GLYCOLONITRILE
Hydroxyacetonitrile
2-Hydroxyacetonitrile
107-16-4
Cyanomethanol
Glycolic nitrile
Formaldehyde cyanohydrin
Acetonitrile, hydroxy-
Glycollonitrile
Glyconitrile
Hydroxymethylnitrile
Hydroxyactonitrile
2-Hydroxyethanenitrile
Methylene cyanohydrin
Glykolonitril
Hydroxymethylkyanid
USAF A-8565
Acetonitrile, 2-hydroxy-
NSC 1790
HOCH2CN
ZCI474BE63
NSC-1790
Glykolonitril [Czech]
alpha-Hydroxymethylcyanide
Hydroxyazetonitril
Glycolonitrile (ca. 52% in Water, ca. 9.7mol/L) (stabilized with H2SO4)
Hydroxyazetonitril [German]
Hydroxymethylkyanid [Czech]
CCRIS 4655
HSDB 2123
EINECS 203-469-1
BRN 0605328
UNII-ZCI474BE63
AI3-23958
hydroxyl-acetonitrile
2-oxidanylethanenitrile
Formaldehyde Cyanhydrin
Formaldehyde, cyanohydrin
WLN: Q1CN
HYDROXYMETHYL CYANIDE
GLYCOLONITRILE [HSDB]
4-03-00-00598 (Beilstein Handbook Reference)
DTXSID3025417
NSC1790
CHEBI:137685
GLYCOLONITRILE in 50% Water
.ALPHA.-HYDROXYMETHYLCYANIDE
Glycolonitrile, 55 wt. % in H2O
MFCD00042731
AKOS015914931
BP-10057
H0191
NS00023444
Q25807
A801598
W-108761
Glycolonitrile (Solution in Water) (Stabilized with H2SO4) >90%
Microorganism:

No

IUPAC name2-hydroxyacetonitrile
SMILESC(C#N)O
InchiInChI=1S/C2H3NO/c3-1-2-4/h4H,2H2
FormulaC2H3NO
PubChem ID7857
Molweight57.05
LogP-0.7
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnitrogen compounds nitriles alcohols
CHEBI-ID29308

mVOC Specific Details

Boiling Point
DegreeReference
183 °C peer reviewed
Volatilization
The Henry's Law constant for glycolonitrile is estimated as 7.4X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that glycolonitrile is not expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 61 hrs(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 30 days(SRC). Glycolonitrile's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). Glycolonitrile is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.8 mm Hg(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for glycolonitrile can be estimated to be about 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that glycolonitrile is expected to have very high mobility in soil.
Vapor Pressure
PressureReference
0.6

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


But-3-enenitrile

Compound Details

Synonymous names
3-BUTENENITRILE
Allyl cyanide
but-3-enenitrile
109-75-1
3-Butenylnitrile
Vinylacetonitrile
3-Butenonitrile
Allylnitrile
3-Cyanopropene
3-Cyano-1-propene
1-Butene-4-nitrile
Propene-3-nitrile
Allylkyanid
Acetonitrile, vinyl-
beta-Butenonitrile
allylcyanide
.beta.-Butenonitrile
2-Butenol-1
TL 350
NSC 2583
Allyl cyanide, 98%
CH2=CHCH2CN
527U1WJJ18
NSC-2583
MFCD00001962
Allylkyanid [Czech]
1-Butene-3-nitrile
1-Propene-3-nitrile
EINECS 203-701-1
UNII-527U1WJJ18
AI3-18438
Vinyl-Acetonitrile
beta -butenonitrile
2-Propenyl cyanide
3-Butenenitrile, 9CI
EC 203-701-1
ALLYL CYANIDE [MI]
WLN: NC2U1
DTXSID6021905
NSC2583
CHEBI:183063
STL301993
AKOS000166696
DB-000183
A0227
NS00008240
EN300-56336
H10716
InChI=1/C4H5N/c1-2-3-4-5/h2H,1,3H
J-002325
Q1321290
Microorganism:

Yes

IUPAC namebut-3-enenitrile
SMILESC=CCC#N
InchiInChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
FormulaC4H5N
PubChem ID8009
Molweight67.09
LogP0.4
Atoms5
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitrogen compounds nitriles
CHEBI-ID183063
Supernatural-IDSN0347218

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


Ethyl Nitrite

Compound Details

Synonymous names
ETHYL NITRITE
109-95-5
Hyponitrous ether
Nitrosyl ethoxide
Nitrous ethyl ether
Nitrous ether
Nitrous acid, ethyl ester
Ethyl-nitrite-
FEMA No. 2446
Ethylester kyseliny dusite
HSDB 416
nitrous acid ethyl ester
EINECS 203-722-6
UNII-8C7CJ279RV
BRN 1699562
8C7CJ279RV
DTXSID9046574
AI3-25307
DTXCID7026574
NCGC00166242-01
ETHYL NITRITE (MART.)
ETHYL NITRITE [MART.]
Ethylester kyseliny dusite [Czech]
UN1194
Ethylnitrite
ETHYL NITRITE [MI]
ETHYL NITRITE [FHFI]
ETHYL NITRITE [HSDB]
CHEMBL1551365
FEMA 2446
CHEBI:173313
Tox21_112368
CAS-109-95-5
DB-230463
E0152
NS00020727
A802116
Q3342209
Microorganism:

Yes

IUPAC nameethyl nitrite
SMILESCCON=O
InchiInChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
FormulaC2H5NO2
PubChem ID8026
Molweight75.07
LogP0.4
Atoms5
Bonds1
H-bond Acceptor3
H-bond Donor0
Chemical Classificationnitrogen compounds nitriles
CHEBI-ID173313
Supernatural-IDSN0312864

mVOC Specific Details

Boiling Point
DegreeReference
17 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl nitrite is estimated as 8.7X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that ethyl nitrite is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 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)(2) is estimated as 6 days(SRC). Ethyl nitrite's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of ethyl nitrite from dry soil surfaces may exist(SRC) based upon an estimated vapor pressure of 620 mm Hg(SRC), determined from a fragment constant method(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for ethyl nitrite can be estimated to be 81(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethyl nitrite is expected to have high mobility in soil.
Vapor Pressure
PressureReference
620
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno


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


2-cyanoacetohydrazide

Compound Details

Synonymous names
Cyanoacetohydrazide
2-Cyanoacetohydrazide
140-87-4
Cyacetacide
Cyacetazide
Cyanoacetic acid hydrazide
Cyanoacethydrazide
Cyacetacid
Cyacetazid
Mackreazid
Neohydrazid
Armazal
Cianazil
Cyanazide
Cyanizide
Cyazide
Dictycide
Dictyzide
Hidacian
Hidaciann
Leandin
Reazide
Tsiazid
Cyazid
Helmox
Reacid
Reazid
Cyanoethydrazide
Cyanacethydrazide
Cyanacetohydrazide
Cyanacetylhydrazide
Cyanoacetylhydrazide
Malonitrile hydrazide
ACETIC ACID, CYANO-, HYDRAZIDE
(Cyanoacetyl)hydrazine
Usaf kf-18
Malononitrile hydrazide
Cyanoacetyl hydrazide
Kyanacethydrazid
Cyanacetic acid hydrazide
AB-42
Cyanoacetic hydrazide
Cyanoacetylhydrazine
NSC-24261
Cyanacetic acid, hydrazide
.alpha.-Cyanoacetohydrazide
DTXSID9046572
40H59YCS67
NCGC00166240-01
Cyanacethydrazine
Cyacetacide [INN]
Cyazide (VAN)
DTXCID7026572
Ciacetacida
Cyacetacidum
Kyanacethydrazid [Czech]
USAF kf-28
Cyacetacidum [INN-Latin]
methane, C-cyano-C-hydrazinocarbonyl-
Ciacetacida [INN-Spanish]
CAS-140-87-4
HSDB 2701
Cyacetacide [INN:BAN]
EINECS 205-437-2
NSC 24261
BRN 1751498
UNII-40H59YCS67
AI3-23466
2-Cyanoacethydrazide
2-Cyanoacetylhydrazide
CYACETACIDE [MI]
cyanoacetic acid hydrazone
acetohydrazide, 2-cyano-
WLN: ZMV1CN
Cyanoacetohydrazide, 98%
CYACETACIDE [HSDB]
Cyanoacetic acid, hydrazide
CYACETACIDE [MART.]
4-02-00-01895 (Beilstein Handbook Reference)
(.alpha.-Cyanoacetyl)hydrazine
CHEMBL2106008
Alpha-cyanoacetic acid, hydrazide
AMY5330
Acetic acid, 2-cyano-, hydrazide
HY-B0994
NSC24261
Tox21_112366
BBL010619
MFCD00007611
STK298870
AKOS000119759
Tox21_112366_1
CCG-213834
CS-4488
NCGC00166240-02
DB-042536
NS00024567
EN300-19656
AB00442940_02
12B-129
AC-907/25014397
SR-01000944252
J-007426
J-520129
SR-01000944252-1
BRD-K39371216-001-01-3
Q27258330
F2111-0015
Z104474618
InChI=1/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7
Microorganism:

Yes

IUPAC name2-cyanoacetohydrazide
SMILESC(C#N)C(=O)NN
InchiInChI=1S/C3H5N3O/c4-2-1-3(7)6-5/h1,5H2,(H,6,7)
FormulaC3H5N3O
PubChem ID8820
Molweight99.09
LogP-1.3
Atoms7
Bonds1
H-bond Acceptor3
H-bond Donor2
Chemical Classificationnitrogen compounds nitriles hydrazines

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Methyl Thiocyanate

Mass-Spectra

Compound Details

Synonymous names
METHYL THIOCYANATE
556-64-9
Methyl sulfocyanate
Methylrhodanid
thiocyanatomethane
Thiocyanic acid, methyl ester
Methyl rhodanate
Methylthiokyanat
Methane, thiocyanato-
Thiocyanic Acid Methyl Ester
CH3SCN
MeSCN
(methylsulfanyl)carbonitrile
55I23VY6IE
NSC-9368
Methylthiokyanat [Czech]
Methylrhodanid [German]
methylthiocyanate
Methyl Rhodanide
HSDB 5691
NSC 9368
EINECS 209-134-6
BRN 1098357
UNII-55I23VY6IE
methylthiocyanide
AI3-16178
cyanomethyl thioether
METHYL THIOCYANIDE
Methyl thiocyanate, 97%
WLN: NCS1
4-03-00-00327 (Beilstein Handbook Reference)
METHYL THIOCYANATE [MI]
DTXSID5060304
CHEBI:61112
METHYL THIOCYANATE [HSDB]
NSC9368
CS-M0697
THIOCYANIC ACID,METHYL ESTER
MFCD00001830
AKOS009158012
MCULE-3677411130
InChI=1/C2H3NS/c1-4-2-3/h1H
NS00022371
T0201
EN300-43044
Q5928515
Microorganism:

Yes

IUPAC namemethyl thiocyanate
SMILESCSC#N
InchiInChI=1S/C2H3NS/c1-4-2-3/h1H3
FormulaC2H3NS
PubChem ID11168
Molweight73.12
LogP0.9
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnitrogen compounds nitriles thiocyanates sulfur compounds
CHEBI-ID61112
Supernatural-IDSN0403354

mVOC Specific Details

Boiling Point
DegreeReference
130 °C peer reviewed
Volatilization
The Henry's Law constant for methyl thiocyanate is estimated as 4.4X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that methyl thiocyanate will volatilize from water surfaces(2,SRC). 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) is estimated as approximately 20 hours(2,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 8.6 days(2,SRC). Methyl thiocyanate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is expected (SRC). The potential for volatilization of methyl thiocyanate from dry soil surfaces may exist(SRC) based on a measured vapor pressure of 12 mm Hg(4).
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) Lyman WJ; p 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE(eds), Boca Raton, FL: CRC Press (1985) (4) Perry RH, Green D; Perry's Chemical Handbook, Physical and Chemical Data, NY, NY: McGraw Hill 6th ed (1984)
Solubility
VERY SLIGHTLY SOL IN WATER; MISCIBLE WITH ALC, ETHER
Literature: Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1045
Literature: #Soluble in carbon tetrachloride.
Literature: Lide, D.R. (ed.). CRC Handbook of Chemistry and Physics. 76th ed. Boca Raton, FL: CRC Press Inc., 1995-1996., p. 3-320
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc for methyl thiocyanate can be estimated to be about 8.3(SRC). According to a recommended classification scheme(2), this estimated Koc value suggests that methyl thiocyanate is expected to have very high mobility in soil(SRC).
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
12.1 mm Hg at 25 deg CPerry RH, Green D; Perry's Chemical Handbook, Physical and Chemical Data, NY,NY: McGraw Hill 6th ed p. 3-58 (1984)

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANAShestivska et al. 2011
ProkaryotaPseudomonas AeruginosaNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaPseudomonas AeruginosaNANALawal et al. 2018a
ProkaryotaPseudomonas AeruginosaNANAAhmed et al. 2023
ProkaryotaPseudomonas UmsongensisLobaria pulmonaria lichen thalli, AustriaCernava et al. 2015
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
EukaryotaRhizoctonia Solanidirectional root growth of Brassica rapa rootsNAMoisan et al. 2021
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaTsukamurella Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
ProkaryotaStreptomyces Sp.NAJones et al. 2017
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMueller-Hinton BrothSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaBHISPME/GC-MSno
ProkaryotaPseudomonas AeruginosaLBSPME/GC-MSno
ProkaryotaPseudomonas AeruginosaTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusTSBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusBHISPME/GC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaNBTD/GC-MSno
ProkaryotaPseudomonas AeruginosaASMTD/GC-MSno
ProkaryotaPseudomonas UmsongensisR2AGC/MS SPMEno
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
EukaryotaRhizoctonia Solani1/5th PDA mediumGC-MSno
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaTsukamurella Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
EukaryotaRhizoctonia SolaniPotato Dextrose Agar3Tenax TA / TDGC-MSno


3-methylbenzonitrile

Compound Details

Synonymous names
m-Tolunitrile
3-METHYLBENZONITRILE
620-22-4
3-Cyanotoluene
Benzonitrile, 3-methyl-
m-Cyanotoluene
3-Tolunitrile
m-Toluonitrile
m-Toluenenitrile
m-Methylbenzonitrile
m-Tolylnitrile
m-Tolynitrile
1-Methyl-3-cyanobenzene
3-Toluenkarbonitril
Nitril kyseliny m-toluylove
NSC 75453
3-methyl-benzonitrile
AH2J4VY1AK
MTN
DTXSID6026167
MFCD00001808
NSC-75453
3-methylbenzenecarbonitrile
3-Toluenkarbonitril [Czech]
CCRIS 4736
Nitril kyseliny m-toluylove (czech)
EINECS 210-631-5
AI3-17129
meta-Tolunitrile
m-Tolunitrile, 99%
META TOLUNITRILE
3-TOLYL CYANIDE
TOLUNITRILE, M-
UNII-AH2J4VY1AK
WLN: NCR C1
SCHEMBL12865
MLS002415748
DTXCID406167
CHEMBL1229944
DTXSID601031444
HMS3039A08
NSC75453
STR01636
Tox21_200853
AKOS000121444
MCULE-2191617870
NCGC00091818-01
NCGC00091818-02
NCGC00258407-01
AC-16981
CAS-620-22-4
SMR001370911
DB-054043
AM20050191
NS00022520
T0305
EN300-21216
A833542
W-105055
Q27453019
F0001-1651
InChI=1/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H
2HT
61142-85-6
Microorganism:

Yes

IUPAC name3-methylbenzonitrile
SMILESCC1=CC(=CC=C1)C#N
InchiInChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
FormulaC8H7N
PubChem ID12104
Molweight117.15
LogP2.4
Atoms9
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds nitriles benzenoids nitrogen compounds
Supernatural-IDSN0030966

mVOC Specific Details

Boiling Point
DegreeReference
212.77777777777777 median, REST, convertet to C
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes


Benzene-1,4-dicarbonitrile

Compound Details

Synonymous names
Terephthalonitrile
1,4-Dicyanobenzene
623-26-7
1,4-BENZENEDICARBONITRILE
benzene-1,4-dicarbonitrile
p-Dicyanobenzene
p-Phthalodinitrile
4-Cyanobenzonitrile
1,4-Benzodinitrile
p-Benzenedinitrile
Terephthalodinitrile
p-Pdn
Terephthalic acid dinitrile
Tereftalodinitril
Nitril kyseliny tereftalove
MFCD00001810
E6ITH5CIS3
NSC-78439
NSC-144977
WLN: NCR DCN
Tereftalonitril
Tereftalonitril [Czech]
p-Phthalonitrile
Tereftalodinitril [Czech]
Terephthalodinitril
para-dicyanobenzene
MFCD30146480
Terephthalodinitril [German]
1,4-Benzendikarbonitril [Czech]
1,4-Benzendikarbonitril
Nitril kyseliny tereftalove [Czech]
EINECS 210-783-2
NSC 78439
NSC 144977
p-Cyanobenzonitrile
3-myristyloxypropylamine
UNII-E6ITH5CIS3
benzol-1,4-dikohlenitrile
SCHEMBL45942
1,4-Dicyanobenzene, 98%
YSWG236
P-BENZENEDICARBONITRILE
DICYANOBENZENE, 1,4-
1,4-BIS(CYANO)BENZENE
CHEMBL3248224
DTXSID1060768
BHXFKXOIODIUJO-UHFFFAOYSA-
alpha form of 1,4-Dicyanobenzene
AMY18055
NSC78439
AC7870
NSC144977
AKOS007930310
GS-3039
MCULE-1418167972
SY012900
SY099340
DB-030395
A8613
CS-0016004
NS00035007
T0016
EN300-112010
Terephthalonitrile, Vetec(TM) reagent grade, 98%
InChI=1/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
33411-58-4
Microorganism:

Yes

IUPAC namebenzene-1,4-dicarbonitrile
SMILESC1=CC(=CC=C1C#N)C#N
InchiInChI=1S/C8H4N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
FormulaC8H4N2
PubChem ID12172
Molweight128.13
LogP0.9
Atoms10
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitriles benzenoids nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes


3-methylbutanenitrile

Compound Details

Synonymous names
ISOVALERONITRILE
3-Methylbutanenitrile
625-28-5
Butanenitrile, 3-methyl-
Isoamylnitrile
Isobutyl cyanide
3-Methylbutyronitrile
Isopentane nitrile
Butyronitrile, 3-methyl-
2-Methylbutane secondary mononitrile
3-Methylbutylnitrile
NSC 148363
1-Cyano-2-methylpropane
DTXSID0021620
N2G72X091L
NSC-148363
Isopentanenitrile
EINECS 210-884-1
BRN 1734239
isobutylnitrile
UNII-N2G72X091L
3-Methylbutanonitrile
3-methyl-butyronitrile
iso-C4H9CN
Isovaleronitrile, 98%
3-Methylbutanenitrile #
DTXCID901620
WLN: NC1Y1&1
CHEMBL3186839
CHEBI:180667
Tox21_200528
MFCD00001944
NSC148363
STL168032
AKOS000200377
MCULE-4346986727
NCGC00248677-01
NCGC00258082-01
CAS-625-28-5
I0292
NS00022546
EN300-19241
A833827
Q24763442
F0001-1677
Z104473272
InChI=1/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H
Microorganism:

Yes

IUPAC name3-methylbutanenitrile
SMILESCC(C)CC#N
InchiInChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
FormulaC5H9N
PubChem ID12244
Molweight83.13
LogP1.1
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitrogen compounds nitriles
CHEBI-ID180667
Supernatural-IDSN0305280

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus LicheniformisLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHMülner et al. 2020
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Licheniformisnutrient agarHS-SPME/GC-MSno
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaStaphylococcus EpidermidisMHB media, TSB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaRhizoctonia SolaniPotato Dextrose Agar5Tenax TA / TDGC-MSno


Hexanenitrile

Mass-Spectra

Compound Details

Synonymous names
HEXANENITRILE
628-73-9
Capronitrile
Hexanonitrile
n-Capronitrile
Pentyl cyanide
1-Cyanopentane
Tricapronile
n-Amyl cyanide
n-hexanenitrile
Hexane nitrile
Nitriles, C6-12
n-Pentyl cyanide
NSC 1076
68002-67-5
S1XKP5498P
NSC-1076
Hexanenitrile--d3
EINECS 211-052-0
BRN 1633601
UNII-S1XKP5498P
AI3-28396
Amyl Cyanide
n-Caproic nitrile
EINECS 268-081-7
Hexanenitrile, 98%
1219805-03-4
WLN: NC5
4-02-00-00930 (Beilstein Handbook Reference)
DTXSID0060858
NSC1076
CHEBI:229321
MFCD00001979
AKOS000158157
H0102
NS00035201
D90798
Q27288465
InChI=1/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H
Microorganism:

Yes

IUPAC namehexanenitrile
SMILESCCCCCC#N
InchiInChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-5H2,1H3
FormulaC6H11N
PubChem ID12352
Molweight97.16
LogP1.7
Atoms7
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID229321
Supernatural-IDSN0006527

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaSphingopyxis Litorisisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaStreptomyces Sp.NAJones et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaSphingopyxis Litorismarine broth agarOSSA/GC-MSno
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


Heptanenitrile

Compound Details

Synonymous names
HEPTANENITRILE
629-08-3
Heptanonitrile
Hexyl cyanide
Enanthonitrile
1-Cyanohexane
Heptane-1-nitrile
1-Heptanonitrile
n-Heptanenitrile
UA4Z3QT98A
DTXSID0021599
NSC-2172
NSC 2172
EINECS 211-071-4
UNII-UA4Z3QT98A
Heptane nitrile
Heptyl nitrile
AI3-28301
n-Hexyl cyanide
1-heptanenitrile
SCHEMBL130441
DTXCID401599
CHEMBL1231869
SDAXRHHPNYTELL-UHFFFAOYSA-
NSC2172
Tox21_200526
MFCD00039503
AKOS009157585
MCULE-7652123212
NCGC00248675-01
NCGC00258080-01
BS-42428
CAS-629-08-3
DB-054326
H0883
NS00022578
EN300-99427
D90969
J-802032
Q27290979
InChI=1/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
CNX
Microorganism:

Yes

IUPAC nameheptanenitrile
SMILESCCCCCCC#N
InchiInChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
FormulaC7H13N
PubChem ID12372
Molweight111.18
LogP2.2
Atoms8
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
Supernatural-IDSN0342177

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaSphingopyxis Litorisisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSphingopyxis Litorismarine broth agarOSSA/GC-MSno


2-methylpropanedinitrile

Compound Details

Synonymous names
2-Methylmalononitrile
2-methylpropanedinitrile
3696-36-4
Methylmalononitrile
1,1-Dicyanoethane
Methylpropanedinitrile
MALONONITRILE, METHYL-
Propanedinitrile, methyl-
Methyl-malonitril
Methyl-malonitril [German]
BRN 1737753
Dicyanoethane
2-Methylmalononitril
2-Methylmalononitrile #
DTXSID00958138
MFCD01715963
AKOS010958701
CS-0263861
EN300-90389
3-02-00-01684 (Beilstein Handbook Reference)
F8887-5827
Z844634884
Microorganism:

Yes

IUPAC name2-methylpropanedinitrile
SMILESCC(C#N)C#N
InchiInChI=1S/C4H4N2/c1-4(2-5)3-6/h4H,1H3
FormulaC4H4N2
PubChem ID19425
Molweight80.09
LogP0.4
Atoms6
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds nitriles benzenoids nitrogen compounds

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


2-methylbutanenitrile

Compound Details

Synonymous names
2-Methylbutyronitrile
2-Methylbutanenitrile
18936-17-9
2-Cyanobutane
Butanenitrile, 2-methyl-
sec-Butyl Cyanide
alpha-Methylbutyronitrile
2-Methylbutanone cyanohydrin
Butyronitrile, 2-methyl-
s-butyl cyanide
.alpha.-Methylbutyronitrile
R5Y900M14U
NSC-165615
EINECS 242-687-1
NSC 165615
2-methylbutylnitrile
starbld0016720
EC 242-687-1
UNII-R5Y900M14U
(+/-)-2-CYANOBUTANE
CHEBI:61669
DTXSID50871287
MFCD00001877
NSC165615
NSC827138
AKOS009157026
NSC-827138
CS-0217171
M0706
NS00005064
EN300-69936
C21525
J-012219
2-Methylbutyronitrile, Lonza quality, >=80.0% (GC)
Q27131266
(+)-(S)-2-methylbutane nitrile; Butanenitrile,2-methyl-,(2S); (S)-2-Methyl-butyronitril; (S)-(+)-2-Methylbutyronitrile
Microorganism:

Yes

IUPAC name2-methylbutanenitrile
SMILESCCC(C)C#N
InchiInChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3
FormulaC5H9N
PubChem ID29339
Molweight83.13
LogP1.1
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
CHEBI-ID61669
Supernatural-IDSN0321406

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKaeslin et al. 2021
ProkaryotaIgnatzschineria Indicapig (Sus scrofa domesticus) carcassCernosek et al. 2020
ProkaryotaPaenibacillus PolymyxaNAMülner et al. 2021
EukaryotaRhizoctonia Solanicollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaBHISESI-MSno
ProkaryotaIgnatzschineria IndicaNutrient AgarSPME-GC-MSno
ProkaryotaPaenibacillus PolymyxaTSA mediaHS-SPME/GC-MSno
EukaryotaRhizoctonia SolaniPotato Dextrose Agar4Tenax TA / TDGC-MSno


Octanenitrile

Compound Details

Synonymous names
Octanenitrile
124-12-9
Caprylonitrile
OCTANONITRILE
Heptyl cyanide
Arneel 8
Caprylnitrile
1-Cyanoheptane
DTXSID1047655
D6646V87PY
NSC-5513
n-Heptyl cyanide
NSC 5513
EINECS 204-682-2
BRN 1744063
heptylcyanide
n-heptylcyanide
octane nitrile
UNII-D6646V87PY
AI3-33240
Normal-heptyl cyanide
Heptyl cyanide, 97%
SCHEMBL441
EC 204-682-2
4-02-00-00993 (Beilstein Handbook Reference)
CHEMBL3183772
DTXCID9027655
NSC5513
Tox21_302546
MFCD00001983
AKOS009158784
MCULE-3399476727
NCGC00256895-01
CAS-124-12-9
NS00002805
O0221
J-005045
Q2089283
Microorganism:

Yes

IUPAC nameoctanenitrile
SMILESCCCCCCCC#N
InchiInChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
FormulaC8H15N
PubChem ID31286
Molweight125.21
LogP2.8
Atoms9
Bonds5
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitriles nitrogen compounds
Supernatural-IDSN0458974

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaSphingopyxis Litorisisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaSphingopyxis Litorismarine broth agarOSSA/GC-MSno


2-(dimethylamino)acetonitrile

Mass-Spectra

Compound Details

Synonymous names
Dimethylaminoacetonitrile
926-64-7
2-(dimethylamino)acetonitrile
(Dimethylamino)acetonitrile
Acetonitrile, (dimethylamino)-
N-(Cyanomethyl)dimethylamine
2-Dimethylaminoacetonitrile
Glycinonitrile, N,N-dimethyl-
N,N-Dimethylglycinonitrile
WU34F15N7C
CHEBI:88381
NSC-148364
EINECS 213-140-4
UN2378
NSC 148364
BRN 1735677
UNII-WU34F15N7C
AI3-22163
MFCD00001890
dimethylamino-acetonitrile
Dimethylamino acetonitrile
Glycinonitrile,N-dimethyl-
(CH3)2NCH2CN
(Dimethylamino)acetonitrile HCl
WLN: NC1N1&1
CHEMBL2448941
DTXSID0073241
PLXBWEPPAAQASG-UHFFFAOYSA-
(Dimethylamino)acetonitrile, 97%
EINECS 223-609-5
NSC148364
AKOS000179555
NSC 110567
UN 2378
(Dimethylamino)acetonitrile monohydrochloride
D1929
NS00039479
EN300-36240
Q27160226
2-Dimethylaminoacetonitrile [UN2378] [Flammable liquid]
InChI=1/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
Microorganism:

Yes

IUPAC name2-(dimethylamino)acetonitrile
SMILESCN(C)CC#N
InchiInChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
FormulaC4H8N2
PubChem ID61237
Molweight84.12
LogP0.1
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationamines nitriles nitrogen compounds
CHEBI-ID88381
Supernatural-IDSN0289007

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Sp.NAJones et al. 2017
ProkaryotaKlebsiella PneumoniaeNARees et al. 2016a
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
ProkaryotaKlebsiella PneumoniaeLB GCxGC-TOF-MSno