Results for:
chemical Classification: not yet classified

(2-hydroxy-3-octadecanoyloxypropyl) Octadecanoate

Compound Details

Synonymous names
Glyceryl 1,3-distearate
504-40-5
1,3-Distearin
1,3-Distearoylglycerol
1,3-Dioctadecanoylglycerol
1,3-Distearoylglycerin
Glycerin 1,3-distearate
1,3-Di-O-stearoylglycerol
Stearic acid diglycerin ester
1,3-Distearin glyceride
Stearin, 1,3-di-
NSC 404229
(2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
Octadecanoic acid, 2-hydroxy-1,3-propanediyl ester
733QK35BCI
NSC-404229
Glycerol 1,3-Distearate
2-Hydroxypropane-1,3-diyl distearate
UNII-733QK35BCI
Stearin,3-di-
EINECS 207-992-6
1,3-Distearate-Glycerol
Glyceryl distearate [NF]
SCHEMBL118948
UNII-73071MW2KM
1,3-bisstearoyloxy-2-propanol
CHEMBL3989749
DTXSID60892302
Glyceryl 1 pound not3-Distearate
73071MW2KM
1-Stearoyl-3-stearoyl-sn-glycerol
EINECS 215-359-0
NSC404229
Octadecanoic acid,3-propanediyl ester
Diacylglycerol(18:0/0:0/18:0)
1-Octadecanoyl-3-octadecanoyl-sn-glycerol
BP-29844
AI3-03511
Glyceryl 1,3-distearate, >=99% (TLC)
2-Hydroxy-3-(stearoyloxy)propyl stearate #
NS00013699
DAG(18:0/0:0/18:0)
DG(18:0/0:0/18:0)
Q27266128
OCTADECANOIC ACID, 1,1'-(2-HYDROXY-1,3-PROPANEDIYL) ESTER
Microorganism:

Yes

IUPAC name(2-hydroxy-3-octadecanoyloxypropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O
InchiInChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2
FormulaC39H76O5
PubChem ID101269
Molweight625
LogP16.2
Atoms44
Bonds38
H-bond Acceptor5
H-bond Donor1
Chemical Classificationnot yet classified
Supernatural-IDSN0159336

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus CereusKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


1-methyl-5-prop-1-en-2-ylcyclohexene

Compound Details

Synonymous names
(R)-1-Methyl-5-(1-methylvinyl)cyclohexene
13898-73-2
1-methyl-5-prop-1-en-2-ylcyclohexene
Cyclohexene, 1-methyl-5-(1-methylethenyl)-
1461-27-4
Cyclohexene, 1-methyl-5-(1-methylethenyl)-, (R)-
m-Mentha-6,8-diene, (R)-(+)-
EINECS 215-961-3
JWQKMEKSFPNAIB-UHFFFAOYSA-N
DTXSID101030796
1-Methyl-5-(1-methylethenyl)cyclohexene
5-Isopropenyl-1-methyl-1-cyclohexene #
1-methyl-5-(1-methylethenyl) cyclohexene
NS00010713
Microorganism:

Yes

IUPAC name1-methyl-5-prop-1-en-2-ylcyclohexene
SMILESCC1=CCCC(C1)C(=C)C
InchiInChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3
FormulaC10H16
PubChem ID102625
Molweight136.23
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationnot yet classified
Supernatural-IDSN0177280

mVOC Specific Details


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


7H-purine

Compound Details

Synonymous names
Purine
7H-Purine
120-73-0
9H-Purine
1H-Purine
149297-77-8
Isopurine
7H-Imidazo(4,5-d)pyrimidine
beta-Purine
Imidazo(4,5-d)pyrimidine
7H-Purine (9CI)
9H-Purine (VAN)
3,5,7-TRIAZAINDOLE
3H-purine
NSC 753
6H-Imidazo(4,5-d)pyrimidine
purine-ring
Purine base
.beta.-Purine
X 128
6H-Imidazo[4,5-d]pyrimidine
51953-03-8
MFCD00079221
W60KTZ3IZY
7H-Imidazo[4,5-d]pyrimidine
CHEBI:17258
NSC-753
Imidazo[4,5-d]pyrimidine
purin
1H-Purine (9CI)
EINECS 204-421-2
UNII-W60KTZ3IZY
3H-Imidazo(4,5-d)pyrimidine
AI3-50208
3,7-Triazaindole
Purine, 98%
bmse000454
1H-PURINE [MI]
SCHEMBL3157
{Imidazo[4,5-d]pyrimidine}
CHEMBL302239
NSC753
DTXSID5074470
SCHEMBL16858279
CHEBI:35586
CHEBI:35588
CHEBI:35589
{6H-Imidazo[4,5-d]pyrimidine}
WLN: T56 BM DN FN HNJ
{7H-Imidazo[4,} 5-d]pyrimidine
s6359
AKOS006223506
AKOS015913555
AB03029
CS-W008627
MCULE-5098208325
Purine, puriss., >=98.5% (HPLC)
AS-12907
HY-34431
SY064527
DB-049810
DB-264103
DB-264251
AM20080144
NS00014911
F87042
A804577
A919833
AC-907/25014050
Q188261
J-200113
1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21
Z1203730725
InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9
Microorganism:

Yes

IUPAC name7H-purine
SMILESC1=C2C(=NC=N1)N=CN2
InchiInChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
FormulaC5H4N4
PubChem ID1044
Molweight120.11
LogP-0.4
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID17258
Supernatural-IDSN0182338

mVOC Specific Details

Massbank-Links
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_EF88
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_F638
Massbank Spectrum MSBNK-Antwerp_Univ-METOX_P103101_FB57
Massbank Spectrum MSBNK-BAFG-CSL23111013208
Massbank Spectrum MSBNK-BAFG-CSL23111013209
Massbank Spectrum MSBNK-BAFG-CSL23111013210
Massbank Spectrum MSBNK-BAFG-CSL23111013211
Massbank Spectrum MSBNK-BAFG-CSL23111013212
Massbank Spectrum MSBNK-BAFG-CSL23111013213
Massbank Spectrum MSBNK-BAFG-CSL23111013214
Massbank Spectrum MSBNK-BAFG-CSL23111013215
Massbank Spectrum MSBNK-BAFG-CSL23111013216
Massbank Spectrum MSBNK-BAFG-CSL23111013217
Massbank Spectrum MSBNK-BAFG-CSL23111013218
Massbank Spectrum MSBNK-BAFG-CSL23111013219
Massbank Spectrum MSBNK-BAFG-CSL23111013336
Massbank Spectrum MSBNK-BAFG-CSL23111013337
Massbank Spectrum MSBNK-BAFG-CSL23111013338
Massbank Spectrum MSBNK-BAFG-CSL23111013339
Massbank Spectrum MSBNK-BAFG-CSL23111013340
Massbank Spectrum MSBNK-BAFG-CSL23111013341
Massbank Spectrum MSBNK-BAFG-CSL23111013342
Massbank Spectrum MSBNK-BAFG-CSL23111013343
Massbank Spectrum MSBNK-BAFG-CSL23111013344
Massbank Spectrum MSBNK-BAFG-CSL23111013345
Massbank Spectrum MSBNK-BAFG-CSL23111013346
Massbank Spectrum MSBNK-BAFG-CSL23111013347
Massbank Spectrum MSBNK-BAFG-CSL23111013348
Massbank Spectrum MSBNK-BAFG-CSL23111013349
Massbank Spectrum MSBNK-BAFG-CSL23111013350
Massbank Spectrum MSBNK-BAFG-CSL23111013351
Massbank Spectrum MSBNK-Keio_Univ-KO003748
Massbank Spectrum MSBNK-Keio_Univ-KO003749
Massbank Spectrum MSBNK-Keio_Univ-KO003750
Massbank Spectrum MSBNK-Keio_Univ-KO003751
Massbank Spectrum MSBNK-Keio_Univ-KO003752

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


Tetracosan-1-ol

Compound Details

Synonymous names
1-Tetracosanol
506-51-4
Tetracosanol
LIGNOCERYL ALCOHOL
Tetracosan-1-ol
n-Tetracosanol
Lignocerol
Tetracosyl alcohol
Lignoceric alcohol
n-Tetracosanol-1
HSDB 5674
UNII-2N0PI37IOC
EINECS 208-043-9
2N0PI37IOC
NSC 93768
NSC-93768
DTXSID8027161
CHEBI:77413
EC 208-043-9
MFCD00042662
1-Tetracosanol 10 microg/mL in Methyl-tert-butyl ether
SCHEMBL17228
DTXCID107161
LIGNOCERYL ALCOHOL [HSDB]
NSC93768
LMFA05000222
AKOS015839851
HY-W127492
AS-56560
Lignoceryl alcohol, >=99% (capillary GC)
CS-0185720
NS00007752
T0593
T72542
TETRACOSANOL (CONSTITUENT OF SAW PALMETTO)
Q2806593
W-105938
TETRACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
Microorganism:

Yes

IUPAC nametetracosan-1-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCO
InchiInChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3
FormulaC24H50O
PubChem ID10472
Molweight354.7
LogP11.6
Atoms25
Bonds22
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID77413
Supernatural-IDSN0363796

mVOC Specific Details

Boiling Point
DegreeReference
210 °C peer reviewed
Volatilization
The Henry's Law constant for 1-tetracosanol is estimated as 2.9X10-3 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1-tetracosanol is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6 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 7.6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 14 years if adsorption is considered(3). 1-Tetracosanol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Tetracosanol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.4X10-9 mm Hg(SRC), determined from a fragment constant method(4).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-tetracosanol can be estimated to be 5.1X10+5(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-tetracosanol is expected to be immobile in soil.

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


(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxolane-3,4-diol

Compound Details

Synonymous names
Dihydrozeatin riboside
22663-55-4
DL-DIHYDROZEATIN RIBOSIDE
64070-21-9
N-(4-Hydroxy-3-methylbutyl)adenosine
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxolane-3,4-diol
Dihydrozeatin ribonucleoside
Adenosine, N-(4-hydroxy-3-methylbutyl)-
Ribosyldihydrozeatin
Adenosine, N-(4-hydroxy-3-methylbutyl)-, (R)-
CHEBI:80498
DTXSID50441247
DBVVQDGIJAUEAZ-YXYADJKSSA-N
1E498C14-69BB-424A-922F-813C4D7657F2
9-.beta.-D-Ribofuranosyldihydrozeatin
G77723
A901120
Q27149548
6-(4-hydroxy-3-methylbutylamino)-9-beta-d-ribofuranosylpurine
(2R,3R,4S,5R)-2-(6-(4-hydroxy-3-methylbutylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
Microorganism:

Yes

IUPAC name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCC(CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)CO
InchiInChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m
FormulaC15H23N5O5
PubChem ID10522005
Molweight353.37
LogP0.1
Atoms25
Bonds7
H-bond Acceptor9
H-bond Donor5
Chemical Classificationnot yet classified
CHEBI-ID80498
Supernatural-IDSN0061611-03

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


Heptadecan-9-one

Compound Details

Synonymous names
9-HEPTADECANONE
540-08-9
Heptadecan-9-one
Dioctyl ketone
Di-n-octyl ketone
Pelargone
Dioctylketone
Octyl ketone
9-Oxoheptadecane
MFCD00009573
CHEMBL2398215
NSC-7336
Di-n-Octylketone
C17H34O
NSC 7336
EINECS 208-734-5
BRN 1707117
bis-octyl ketone
KXL8T26JYS
4-01-00-03396 (Beilstein Handbook Reference)
SCHEMBL342685
DTXSID50202310
NSC7336
CHEBI:213596
BDBM50436157
LMFA12000196
AKOS009031334
AS-56674
BP-31167
SY049595
DB-052455
CS-0152276
H0536
NS00032916
EN300-21560
F17749
Microorganism:

No

IUPAC nameheptadecan-9-one
SMILESCCCCCCCCC(=O)CCCCCCCC
InchiInChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
FormulaC17H34O
PubChem ID10887
Molweight254.5
LogP7
Atoms18
Bonds14
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnot yet classified
CHEBI-ID213596
Supernatural-IDSN0419517

mVOC Specific Details


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


Methoxyethane

Compound Details

Synonymous names
Methoxyethane
ETHYL METHYL ETHER
Methyl ethyl ether
Ethane, methoxy-
540-67-0
Ether, ethyl methyl
Methane, ethoxy
UN1039
Methoxyethan
HSDB 414
1-Methoxyethane
Aethylmethylaether
Methylaethylaether
Methane, ethoxy-
C2H5OCH3
UNII-TF7D64JK16
TF7D64JK16
DTXSID5074557
UN-1039
2ME
69012-85-7
2-methoxyethane
methylethyl ether
1-Methoxyethane #
DTXCID0041567
ETHYL METHYL ETHER [MI]
CHEBI:39832
DTXSID50168841
ETHYL METHYL ETHER [HSDB]
UN 1039
DB-230461
M0110
NS00022339
Ethyl methyl ether [UN1039] [Flammable gas]
InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H
A851718
Q417557
Microorganism:

Yes

IUPAC namemethoxyethane
SMILESCCOC
InchiInChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
FormulaC3H8O
PubChem ID10903
Molweight60.1
LogP0.4
Atoms4
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnot yet classified
CHEBI-ID39832

mVOC Specific Details

Boiling Point
DegreeReference
7.4 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl methyl ether is estimated as 6.7X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that ethyl methyl ether is expected to volatilize from water surfaces(2,SRC). Based on this Henry's Law constant, the estimated volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is approximately 3.3 hours(2,SRC). The estimated volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is approximately 3.4 days(2,SRC). Ethyl methyl ether's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces may occur(SRC). Volatilization of ethyl methyl ether from dry soil surfaces is expected(SRC)
Soil Adsorption
The Koc of ethyl methyl ether is estimated as approximately 48(SRC), using an estimated log Kow of 0.56(1,SRC) and a regression-derived equation(2,SRC). According to a classification scheme(3), this estimated Koc value suggests that ethyl methyl ether is expected to have very high mobility in soil(SRC).
Massbank-Links

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


(1R,3R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

Compound Details

Synonymous names
Isopinocarveol
Pinocarveol, cis-(+/-)-
cis-Pinocarveol
2(10)-Pinen-3-ol, cis-
trans-Pinocarveol
UNII-31P964S048
6712-79-4
31P964S048
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1R,3R,5R)-rel-
Bicyclo(3.1.1)heptan-3-ol, 6,6-dimethyl-2-methylene-, (1alpha,3beta,5alpha)-
cis-(+/-)-pinocarveol
DTXSID00217419
BICYCLO(3.1.1)HEPTAN-3-OL, 6,6-DIMETHYL-2-METHYLENE-, (1.ALPHA.,3.BETA.,5.ALPHA.)-
NS00081452
Q27256073
Bicyclo[3.1.1]heptan-3-ol,6,6-dimethyl-2-methylene-,(1R,3S,5R)-rel-
Microorganism:

Yes

IUPAC name(1R,3R,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
SMILESCC1(C2CC1C(=C)C(C2)O)C
InchiInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9-/m1/s1
FormulaC10H16O
PubChem ID10931630
Molweight152.23
LogP1.8
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnot yet classified
Supernatural-IDSN0202134-04

mVOC Specific Details


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


1-(2-methylphenyl)ethanol

Compound Details

Synonymous names
1-(2-Methylphenyl)ethanol
7287-82-3
o-Tolyl methylcarbinol
1-(2-methylphenyl)ethan-1-ol
1-(o-Tolyl)ethan-1-ol
1-o-tolylethanol
Methyl m-tolyl carbinol
MFCD00046632
m-Tolyl methylcarbinol
(s)-1-(2-methylphenyl)ethanol
alpha-2-Dimethylbenzyl alcohol
2-tolylethanol
Benzenemethanol, alpha,2-dimethyl-
1-o-tolyl-ethanol
EINECS 230-716-0
Methyl o-tolyl carbinol
AI3-21992
o-methyl-1-phenylethanol
1-(o-methylphenyl)ethanol
SCHEMBL231827
alpha,2-Dimethylbenzenemethanol
.alpha.,2-Dimethylbenzyl alcohol
DTXSID60948555
AKOS000249590
AKOS016050390
Benzenemethanol, .alpha.,2-dimethyl-
SB47026
1-(2-Methylphenyl)ethanol, AldrichCPR
AS-31293
SY005056
DB-055689
CS-0094860
NS00043493
EN300-45520
Z335245068
Microorganism:

Yes

IUPAC name1-(2-methylphenyl)ethanol
SMILESCC1=CC=CC=C1C(C)O
InchiInChI=1S/C9H12O/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8,10H,1-2H3
FormulaC9H12O
PubChem ID110953
Molweight136.19
LogP1.8
Atoms10
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationnot yet classified

mVOC Specific Details


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


4-hydroxybutan-2-one

Compound Details

Synonymous names
4-Hydroxy-2-butanone
4-Hydroxybutan-2-one
590-90-9
2-Butanone, 4-hydroxy-
Methylolacetone
3-Oxo-1-butanol
3-Oxobutanol
Monomethylolacetone
3-Ketobutan-1-ol
4-Butanol-2-one
2-Hydroxyethyl methyl ketone
NSC 41219
TCM0BJ44MF
CH3C(O)CH2CH2OH
MFCD00059005
NSC-41219
68648-26-0
4-Hydroxy-2-?butanone
4-hydroxy-butan-2-one
UNII-TCM0BJ44MF
3-ketobutanol
4H2B compound
4-hydroxy butanone
EINECS 209-693-6
1-hydroxy-3-butanone
4-oxidanylbutan-2-one
1d7j
1 -hydroxy-3-butanone
AI3-11747
EC 209-693-6
ghl.PD_Mitscher_leg0.412
methyl beta-hydroxyethyl ketone
4-Hydroxy-2-butanone, 95%
DTXSID4060442
CHEBI:41268
AMY31061
NSC41219
BBL028076
STL372661
AKOS009156643
DB04094
SB83766
BUQ
PD006484
SY002849
CS-0044370
H0584
NS00004522
EN300-84982
A832151
A929265
Q27094939
Z906206900
InChI=1/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H
Microorganism:

Yes

IUPAC name4-hydroxybutan-2-one
SMILESCC(=O)CCO
InchiInChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
FormulaC4H8O2
PubChem ID111509
Molweight88.11
LogP-0.8
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnot yet classified
CHEBI-ID41268
Supernatural-IDSN0216729

mVOC Specific Details

Vapor Pressure
PressureReference
0.85
Massbank-Links

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


N-(4,6-diaminopyrimidin-5-yl)formamide

Compound Details

Synonymous names
5122-36-1
FAPy-adenine
N-(4,6-diaminopyrimidin-5-yl)formamide
Fapyade
4,6-Diamino-5-formamidopyrimidine
FAPy
Formamide, N-(4,6-diamino-5-pyrimidinyl)-
4,6-Diamino-5-N-formamidopyrimidine
4,6-Diamino-5-(formylamino)-pyrimidine
4,6-Diamino-5-(formylamino)pyrimidine
N-(4,6-Diamino-5-pyrimidinyl)formamide
4,6-Diamino-5-pyrimidinylformamide
SCHEMBL435598
CHEBI:27983
DTXSID20199228
MVYUVUOSXNYQLL-UHFFFAOYSA-N
4,6-Diamino-5-pyrimidinylformamide #
AKOS006271503
SB57660
MS-22866
N-(4,6-diamino-5-pyrimidinyl)-Formamide
HY-113303
CS-0059551
C06502
C15896
Q27103440
Microorganism:

No

IUPAC nameN-(4,6-diaminopyrimidin-5-yl)formamide
SMILESC1=NC(=C(C(=N1)N)NC=O)N
InchiInChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)
FormulaC5H7N5O
PubChem ID114926
Molweight153.14
LogP-1.3
Atoms11
Bonds1
H-bond Acceptor5
H-bond Donor3
Chemical Classificationnot yet classified
CHEBI-ID27983
Supernatural-IDSN0236878

mVOC Specific Details


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


3-hydroxy-2,2-dimethylpropanal

Compound Details

Synonymous names
3-Hydroxy-2,2-dimethylpropanal
597-31-9
Hydroxypivaldehyde
Pentaldol
Hydroxypivalaldehyde
Propanal, 3-hydroxy-2,2-dimethyl-
Pentaaldol
2,2-Dimethyl-3-hydroxypropionaldehyde
3-Hydroxypivalaldehyde
2,2-Dimethyl-3-hydroxypropanal
Hydracrylaldehyde, 2,2-dimethyl-
2,2-Dimethyl-3-hydroxypropioaldehyde
6DK0IR9LLR
MFCD00006963
2-(Hyroxymethyl)-2-methylpropanal
31091-91-5
HSDB 5711
3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE
EINECS 209-895-4
UNII-6DK0IR9LLR
2,2-Dimethyl-beta-hydroxypropionaldehyde
Propionaldehyde, 3-hydroxy-2,2-dimethyl-
2-(Hydroxymethyl)isobutyraldehyde
alpha,alpha-Dimethyl-beta-hydroxypropionaldehyde
Propanal, 2,2-dimethyl-3-hydroxy-
NCIOpen2_005680
SCHEMBL36074
DTXSID9027231
2,2-dimethyl-3-oxidanyl-propanal
3-Hydroxy-2,2-dimethylpropanal #
NSC91821
NSC-91821
3-hydroxy-2,2-dimethylpropanaldehyde
AKOS006240724
SB85060
2,2-dimethyl-3-hydroxy-propionaldehyde
3-hydroxy-2,2-dimethyl-propionaldehyde
3-Hydroxy-2 pound not2-dimethylpropanal
3-hydroxy-2,2-dimethyl- propionaldehyde
AS-34997
SY107563
2-(HYDROXYMETHYL)-2-METHYLPROPANAL
NS00034226
EN300-108646
A832441
Q-200160
2,2-DIMETHYL-3-HYDROXYPROPIONALDEHYDE, TECH.
3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE [HSDB]
Q27264584
.ALPHA.,.ALPHA.-DIMETHYL-.BETA.-HYDROXYPROPIONALDEHYDE
Microorganism:

Yes

IUPAC name3-hydroxy-2,2-dimethylpropanal
SMILESCC(C)(CO)C=O
InchiInChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
FormulaC5H10O2
PubChem ID11699
Molweight102.13
LogP-0.1
Atoms7
Bonds2
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnot yet classified

mVOC Specific Details


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


2-chloropropanoic Acid

Compound Details

Synonymous names
2-Chloropropionic acid
2-CHLOROPROPANOIC ACID
598-78-7
Propanoic acid, 2-chloro-
Propionic acid, 2-chloro-
alpha-Chloropropionic acid
R(+)-2-Chloropropionic acid
.alpha.-Chloropropionic acid
Propionic acid, .alpha.-chloro-
2-Chloropropionate
ADV1WUE1NB
Propanoic acid, chloro-
(+/-)-2-Chloropropionic acid
.alpha.-Monochloropropionic acid
DTXSID0021545
NSC-173
Chloropropionic acid
(+/-)-2-CHLOROPROPANOIC ACID
28554-00-9
alpha-Monochloropropionic acid
Propionic acid, alpha-chloro-
HSDB 5713
(R)-(+)-2-ChloropropionicAcid
NSC 173
UNII-ADV1WUE1NB
EINECS 209-952-3
UN2511
BRN 1720259
AI3-18182
MFCD00064205
CH3CHClCOOH
2-chloroproprionic acid
2-chloro-propionic acid
WLN: QVYG1
alpha-chloro-propionic acid
EC 209-952-3
NCIOpen2_009382
SCHEMBL24339
0-02-00-00248 (Beilstein Handbook Reference)
2-Chloropropionic acid, 92%
DTXCID301545
NSC173
CHEMBL1743205
(S)-(-)-2-ChloropropionicAcid
AMY4045
(RS)-(+)-2-chloropropionic acid
BCP11281
STR00768
(RS)-2-CHLOROPROPANOIC ACID
(RS)-2-CHLOROPROPIONIC ACID
Tox21_200650
(+)-2-Chloropropionic acid, 94%
MFCD00004224
NSC401806
AKOS000121295
AKOS016843695
NSC-401806
2-CHLOROPROPANOIC ACID [WHO-DD]
NCGC00258204-01
62138-52-7
CAS-598-78-7
SY018972
DB-353182
(+/-)-.ALPHA.-CHLOROPROPANOIC ACID
NS00006498
EN300-22778
.ALPHA.-CHLOROPROPIONIC ACID, (+/-)-
2-Chloropropionic acid [UN2511] [Corrosive]
Q209361
(R)-2-chloropropanoic acid;D-2-Chloropropionic acid
F2190-0290
Z147646840
Microorganism:

Yes

IUPAC name2-chloropropanoic acid
SMILESCC(C(=O)O)Cl
InchiInChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)
FormulaC3H5ClO2
PubChem ID11734
Molweight108.52
LogP0.8
Atoms6
Bonds1
H-bond Acceptor2
H-bond Donor1
Chemical Classificationnot yet classified

mVOC Specific Details

Boiling Point
DegreeReference
186 °C peer reviewed
Volatilization
Based on an estimated Henry's Law constant of 2.6X10-7 atm-cu m/mole at 25 °C(1), 2-chloropropanoic acid is not expected to volatilize from water or moist soil to the atmosphere. Volatilization from water will be slower than water itself(2,SRC). An estimated vapor pressure for 2-chloropropanoic acid of 2.1 mm Hg at 25 °C(3) indicates that it may rapidly volatilize from dry soil to the atmosphere(SRC). The pKa of 2-chloropropanoic acid, 2.80(4), indicates that it will be essentially completely ionized under environmentally significant pHs of 5-9(SRC). The ionized form of 2-chloropropanoic acid will not significantly volatilize to the atmosphere(SRC).
Soil Adsorption
Based on an estimated log octanol/water partition coefficient of 0.76(1), the soil adsorption coefficient for 2-chloropropanoic acid can be estimated to be 62(SRC) using a regression-derived equation(2). The magnitude of this value indicates that it will display high mobility in soil(3). The chemical structure of chlorinated aliphatic acids was described as one that suggests little or no adsorption to a soil colloid(4).
Vapor Pressure
PressureReference
1.06

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


Urea

Compound Details

Synonymous names
urea
57-13-6
carbamide
Isourea
Carbonyldiamide
Ureophil
Carbonyldiamine
Ureaphil
Carbamimidic acid
Urevert
Alphadrate
Aquadrate
Carbaderm
Keratinamin
Pseudourea
Carbonyl diamide
Calmurid
Pastaron
Urepearl
Carbamide resin
Ultra Mide
Varioform ii
Aqua Care
Harnstoff
Mocovina
Nutraplus
Prespersion, 75 urea
B-I-K
Supercel 3000
Aqua Care HP
basodexan
carmol
Ureacin-10 lotion
Ureacin-20
Ureacin-40 Creme
Caswell No. 902
Onychomal
Panafil
Hyanit
NCI-C02119
Antisepsis bolus
Elaqua xx
Sterile Urea
Carbonyl Diamine
Keratinamin Kowa
CCRIS 989
HSDB 163
Benural 70
aminoketone
NSC 34375
uree
Isoharnstoff
Aquacare
Karbamid
Urepeal
EPA Pesticide Chemical Code 085702
Ureum
Carbamimic acid
Urea perhydrate
Bubber shet
Urepeal L
AI3-01202
37955-36-5
EINECS 200-315-5
UR
NSC-34375
Pastaron 10
Pastaron 20
Pastaron 20 soft
INS NO.927A
E927b
INS-927A
DTXSID4021426
UNII-8W8T17847W
CHEBI:16199
Urea-18O
Urea [USP:JAN]
Carbamide;Carbonyldiamide
E-927A
MFCD00008022
8W8T17847W
Azodicarboxylic acid-diamide
H2NC(O)NH2
H2N-C(OH)=NH
U-CORT COMPONENT UREA
H2N-C(=NH)-OH
HO-C(=NH)-NH2
(NH2)2CO
ALPHADERM COMPONENT UREA
DTXCID901426
4744-36-9
CARMOL HC COMPONENT UREA
CHEBI:48376
CALMURID HC COMPONENT UREA
EC 200-315-5
NSC34375
NCGC00090892-01
Urea (USP:JAN)
UREA (USP-RS)
UREA [USP-RS]
UREA (II)
UREA (MART.)
UREA [II]
UREA [MART.]
Mocovina [Czech]
UREA (EP MONOGRAPH)
UREA (USP IMPURITY)
UREA [EP MONOGRAPH]
UREA [USP IMPURITY]
UREA (USP MONOGRAPH)
UREA [USP MONOGRAPH]
3138-51-0
URE
Harnstoff [German]
Urea [JAN]
CAS-57-13-6
ALLANTOIN IMPURITY B (EP IMPURITY)
ALLANTOIN IMPURITY B [EP IMPURITY]
FLUOROURACIL IMPURITY G (EP IMPURITY)
FLUOROURACIL IMPURITY G [EP IMPURITY]
UREA, ACS
isoureas
Lanaphilic
Cerovel
Protexa
Uroderm
Vanamide
Uremol
UterCleanse
amino ketone
amino-ketone
Xurea
Pastaron soft
Urea, ultrapure
Cem-urea
Aquacare HP
Urea Foam
Carbamide solution
Umecta MousseUrea
beta-I-k
Pastaron (TN)
Urea 40 Percent
carbonamidimidic acid
Carmol 40
Uremol 20% cream
NIMIN
RYNODERM
Cerovel (Salt/Mix)
Panafil (Salt/Mix)
Urea 39% Cream
Urea 47% Cream
Urea Cream 40%
Urea Cream 41%
Clear 40
Urea 40 Nail Gel
Bare 40 Plus HA
Clear 50 Nail Gel
Rubinol ST 010
Urea 40 Plus HA
Urea, p.a.
AFTER-BIRTH
Clear 40 Plus HA
Optigen 1200
Urea Hydrating Topical
CLEAN-UP
Urea, 2M
Urea,(S)
Bare 20
Bare 40
Spectrum_000672
Urea 20
Urea 40
Bare 40 HA
Bare 40 SA
URE-K
INTRAUTERINE BOLUS
UREA [VANDF]
Urea 41%
WLN: ZVZ
Carbamimidic acid (VAN)
Spectrum2_001192
Spectrum3_001791
Spectrum4_001168
Spectrum5_001862
Urea, analytical standard
Urea, for electrophoresis
UREA [HPUS]
UREA [HSDB]
Urea (8CI,9CI)
UREA [FCC]
UREA [WHO-DD]
Eucerin 10% Urea Lotion
CHEMBL985
UREA [MI]
UREA [ORANGE BOOK]
H2N-CO-NH2
Urea 39.5%
Urea A.C.S. reagent grade
Pesticide Code: 085702
BSPBio_003341
KBioGR_001775
KBioSS_001152
Urea, puriss., 99.5%
MLS001076688
DivK1c_000086
SPECTRUM1500604
Urea, AR, >=99%
Urea, LR, >=99%
SPBio_001263
GTPL4539
URE-39
UREA 40%
UREA COMPONENT OF U-CORT
Urea, >=99.0%
Urea, Molecular Biology Reagent
BDBM24961
CHEBI:48379
HMS500E08
KBio1_000086
KBio2_001152
KBio2_003720
KBio2_006288
KBio3_002843
Urea 100 microg/mL in Methanol
NINDS_000086
HMS1921I17
HMS2092C08
HMS2232P21
Pharmakon1600-01500604
UREA COMPONENT OF ALPHADERM
component of Artra Ashy Skin Cream
UREA COMPONENT OF CARMOL HC
AMY37159
BCP30439
CS-B1800
HY-Y0271
STR00449
Urea, tested according to Ph.Eur.
Tox21_111036
Tox21_202158
Tox21_300035
c0165
CCG-40265
NSC757375
s3687
STL194286
UREA COMPONENT OF CALMURID HC
Urea, ReagentPlus(R), >=99.5%
AKOS009031424
Urea, NIST(R) SRM(R) 2141
Urea, SAJ first grade, >=98.0%
DB03904
NSC-757375
Urea, JIS special grade, >=99.0%
Urea, meets USP testing specifications
Urea, Vetec(TM) reagent grade, 99%
IDI1_000086
Basodexan pound>>Carmol pound>>Carbamide
NCGC00090892-02
NCGC00090892-03
NCGC00090892-04
NCGC00090892-05
NCGC00090892-06
NCGC00254181-01
NCGC00259707-01
SMR000499585
Urea, ACS reagent, 99.0-100.5%
SBI-0051552.P002
1ST005142
Urea, BioReagent, suitable for cell culture
NS00001564
U0073
U0077
Urea, ReagentPlus(R), >=99.5%, pellets
EN300-19456
C00086
component of Artra Ashy Skin Cream (Salt/Mix)
D00023
D70446
M02656
Q48318
Urea, p.a., ACS reagent, 99.0-100.5%
AB00052123_05
SR-01000762961
Urea, NIST(R) SRM(R) 912a, clinical standard
InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4
SR-01000762961-2
Urea, British Pharmacopoeia (BP) Reference Standard
BRD-K88052444-001-08-8
Urea, European Pharmacopoeia (EP) Reference Standard
F0001-1490
Urea, BioUltra, for molecular biology, >=99.5% (T)
Urea, BioXtra, pH 7.5-9.5 (20 C, 5 M in H2O)
Urea, NIST SRM 2152, combustion calorimetric standard
Urea, United States Pharmacopeia (USP) Reference Standard
6E4EB293-4363-4D38-BF3B-1397372C31E5
Urea, 8 M (after reconstitution with 16 mL high purity water)
Urea, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.5%
Urea, Pharmaceutical Secondary Standard; Certified Reference Material
Urea, powder, BioReagent, for molecular biology, suitable for cell culture
Microorganism:

Yes

IUPAC nameurea
SMILESC(=O)(N)N
InchiInChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
FormulaCH4N2O
PubChem ID1176
Molweight60.056
LogP-1.4
Atoms4
Bonds0
H-bond Acceptor1
H-bond Donor2
Chemical Classificationnot yet classified
CHEBI-ID16199
Supernatural-IDSN0439013

mVOC Specific Details

Volatilization
The Henry's Law constant for urea is estimated as 1.74X10-12 atm-cu m/mole(SRC) based upon its vapor pressure, 1.20X10-5 mm Hg(1), and water solubility, 5.45X10+5 mg/l(2). This Henry's Law constant indicates that urea is expected to be essentially nonvolatile from moist soil and water surfaces(3). Urea is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1). However, urea is rapidly hydrolyzed by soil urease to form ammonium ions which may volatilize as ammonia(4).
Soil Adsorption
The adsorption of urea was measured in six different British soils with organic carbon contents ranging from 1.76 to 36.5%(1). No adsorption was measurable in five of the soils(1). In a sixth soil (36.5% organic carbon), a Koc of 8 can be determined from the Freundlich isotherm(SRC). According to a classification scheme(2), this Koc value suggests that urea is expected to have high mobility in soil. However, it has been reported that urea can adsorb to humic acids by free-radical complexation(3). Complexed urea may adsorb to soil more strongly than uncomplexed urea(SRC).
Vapor Pressure
PressureReference
1.2e-5
Massbank-Links

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


(2,2-dimethyl-3-nitrooxypropyl) Nitrate

Compound Details

Synonymous names
Neopentyl glycol dinitrate
26482-65-5
1,3-Propanediol, 2,2-dimethyl-, dinitrate
Dimethylolpropane dinitrate
1,3-Propanediol, 2,2-dimethyl-, 1,3-dinitrate
SCHEMBL9803543
DTXSID20885351
2,2-Dimethyl-1,3-propanediol, dinitrate
Microorganism:

Yes

IUPAC name(2,2-dimethyl-3-nitrooxypropyl) nitrate
SMILESCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InchiInChI=1S/C5H10N2O6/c1-5(2,3-12-6(8)9)4-13-7(10)11/h3-4H2,1-2H3
FormulaC5H10N2O6
PubChem ID117801
Molweight194.14
LogP2
Atoms13
Bonds4
H-bond Acceptor6
H-bond Donor0
Chemical Classificationnot yet classified

mVOC Specific Details


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


(4-oxoazetidin-2-yl) Acetate

Compound Details

Synonymous names
4-Acetoxy-2-azetidinone
28562-53-0
4-oxoazetidin-2-yl acetate
2-Azetidinone, 4-(acetyloxy)-
(4-oxoazetidin-2-yl) acetate
4-acetoxyazetidinone
4-acetoxyazetidin-2-one
MFCD00010593
2-Oxoazetidinium 4-acetate
EINECS 249-083-7
4-acetoxy-azetidinone
4-acetoxyazetidine-2-one
4-Oxo-2-azetidinyl acetate #
CHEMBL122408
SCHEMBL1220023
4-Acetoxy-2-azetidinone, 98%
DTXSID20951247
BBL103570
STL557380
AKOS005254383
AC-8827
CS-W004456
PB20865
4-Hydroxy-2,3-dihydroazet-2-yl acetate
AS-15645
DB-006610
AM20090365
Q-200425
Q17122082
4-[(4'-Dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile hydrobromide
Microorganism:

Yes

IUPAC name(4-oxoazetidin-2-yl) acetate
SMILESCC(=O)OC1CC(=O)N1
InchiInChI=1S/C5H7NO3/c1-3(7)9-5-2-4(8)6-5/h5H,2H2,1H3,(H,6,8)
FormulaC5H7NO3
PubChem ID119981
Molweight129.11
LogP-0.3
Atoms9
Bonds2
H-bond Acceptor3
H-bond Donor1
Chemical Classificationnot yet classified

mVOC Specific Details


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


Ethyl N-methyl-N-nitrosocarbamate

Compound Details

Synonymous names
615-53-2
N-NITROSO-N-METHYLURETHANE
N-Methyl-N-nitrosourethane
Methylnitrosourethane
Nitrosomethylurethane
Ethyl N-Methyl-N-nitrosocarbamate
MNUN
NMUT
Carbamic acid, methylnitroso-, ethyl ester
Methyl-N-nitrosourethane
Methylnitrosourethan
N-Nitro-N-methylurethan
Ethyl N-methylnitrosocarbamate
N-Methyl-N-nitrosoethylcarbamate
Nitrosomethylurethan
Ethyl methylnitrosocarbamate
RCRA waste number U178
N-Methyl-N-nitroso-urethane
NSC 2860
ethyl methyl(nitroso)carbamate
Ethyl ester of methylnitroso-carbamic acid
N-Methyl-N-nitrosocarbamic acid, ethyl ester
Carbamic acid, N-methyl-N-nitroso-, ethyl ester
DTXSID4021472
CHEBI:82373
Ethylester kyseliny N-methyl-N-nitrosokarbaminove
ethyl N-methyl-N-nitroso-carbamate
NSC-2860
741GDM4803
Nm-urethane
N-methyl-N-nitrosocarbamic acid ethyl ester
NM-Urethan
N-Nitrosomethylurethane
Methylnitrosourethan [German]
Nitrosomethylurethan [German]
CCRIS 471
HSDB 5113
EINECS 210-432-3
RCRA waste no. U178
BRN 1763954
AI3-19393
UNII-741GDM4803
Methylnitrosocarbamic Acid Ethyl Ester; Ethyl N-Methylnitrosocarbamate; Methylnitrosourethane; Nitrosomethylurethane; NMU; NSC 2860
Ethylester kyseliny N-methyl-N-nitrosokarbaminove [Czech]
n-nitroso-n-methylurethan
WLN: ONN1&VO2
SCHEMBL102165
DTXCID801472
CHEMBL3188414
NSC2860
AMY41354
N-Ethoxycarbonyl-N-methylnitrosamine
Tox21_302872
AKOS015850671
Methylnitrosocarbamic acid, ethyl ester
Carbamic acid, methylnitroso-allyl ester
NCGC00256477-01
CAS-615-53-2
LS-12997
N-METHYL-N-NITROSOURETHANE [IARC]
N-NITROSO-N-METHYLURETHANE [HSDB]
DB-053929
Ethyl 1-methyl-2-oxohydrazinecarboxylate #
N0265
NS00022504
C19301
F16700
A833295
Q26840976
Microorganism:

Yes

IUPAC nameethyl N-methyl-N-nitrosocarbamate
SMILESCCOC(=O)N(C)N=O
InchiInChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
FormulaC4H8N2O3
PubChem ID12001
Molweight132.12
LogP0.2
Atoms9
Bonds2
H-bond Acceptor4
H-bond Donor0
Chemical Classificationnot yet classified
CHEBI-ID82373

mVOC Specific Details

Boiling Point
DegreeReference
62 °C peer reviewed
Volatilization
The Henry's Law constant for N-nitroso-N-methylurethane is estimated as 5.5X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 1.18 mm Hg(1), and water solubility, 37,000 mg/L(2). This Henry's Law constant indicates that N-nitroso-N-methylurethane 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 8 days(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 60 days(SRC). N-Nitroso-N-methylurethane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of N-nitroso-N-methylurethane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of N-nitroso-N-methylurethane can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that N-nitroso-N-methylurethane is expected to have very high mobility in soil.
Vapor Pressure
PressureReference
1.18

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


Ethyl (Z)-tetradec-9-enoate

Compound Details

Synonymous names
ethyl 9Z-tetradecenoate
9-Tetradecenoic acid, ethyl ester, (9Z)-
ethyl (Z)-tetradec-9-enoate
24880-50-0
Ethyl 9-tetradecenoate
WE(2:0/14:1(9Z))
ethyl myristoleate
SCHEMBL2381738
CHEBI:179800
SVEDZEIUAKXCCX-FPLPWBNLSA-N
LMFA07010494
Microorganism:

Yes

IUPAC nameethyl (Z)-tetradec-9-enoate
SMILESCCCCC=CCCCCCCCC(=O)OCC
InchiInChI=1S/C16H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h7-8H,3-6,9-15H2,1-2H3/b8-7-
FormulaC16H30O2
PubChem ID12054546
Molweight254.41
LogP5.8
Atoms18
Bonds13
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnot yet classified
CHEBI-ID179800
Supernatural-IDSN0356199-01

mVOC Specific Details


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


Azidomethylbenzene

Compound Details

Synonymous names
Benzyl azide
(Azidomethyl)benzene
622-79-7
Benzylazide
azidomethylbenzene
Benzene, (azidomethyl)-
alpha-Azidotoluene
Toluene, .alpha.-azido-
Benzyl Azide, Pract.
Triazotoluene
azidomethyl-benzene
.alpha.-Azidotoluene
HFD57Z7J9J
CHEMBL3236190
MFCD00013836
NSC-26304
Benzene, azidomethyl-
NSC 26304
CCRIS 8029
UNII-HFD57Z7J9J
TOLUENE, alpha-AZIDO-
BRN 1907583
a-Azidotoluene
(azidomethyl) benzene
Toluene, alpha-triazo-
Bn-N3
WLN: NNNR B1
(Azidomethyl)benzene, Pract.
4-05-00-00877 (Beilstein Handbook Reference)
LCZC2717
SCHEMBL13437571
DTXSID90211244
AMY19781
NSC26304
BDBM50573332
STL192368
AKOS005166902
AT41578
FS-5590
SY040161
DB-054116
EN300-82312
10.14272/UDLLFLQFQMACJB-UHFFFAOYSA-N.1
doi:10.14272/UDLLFLQFQMACJB-UHFFFAOYSA-N.1
Q13438697
F1905-6985
Microorganism:

No

IUPAC nameazidomethylbenzene
SMILESC1=CC=C(C=C1)CN=[N+]=[N-]
InchiInChI=1S/C7H7N3/c8-10-9-6-7-4-2-1-3-5-7/h1-5H,6H2
FormulaC7H7N3
PubChem ID12152
Molweight133.15
LogP2.8
Atoms10
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnot yet classified

mVOC Specific Details


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


Methylimino(oxo)methane

Compound Details

Synonymous names
METHYL ISOCYANATE
Isocyanatomethane
624-83-9
Methane, isocyanato-
Methyl carbonimide
methylisocyanate
Methylcarbylamine
Iso-cyanatomethane
Isocyanate de methyle
methylimino(oxo)methane
Methylisocyanaat
Isocyanic acid, methyl ester
Methyl isocyanat
Metil isocianato
(Methylimino)(oxo)methane
Methylisokyanat
Isocyanate, methyl-
RCRA waste number P064
NSC 64323
CCRIS 1385
TL 1450
UN 2480
CHEBI:59059
HSDB 1165
EINECS 210-866-3
MIC
UNII-C588JJ4BV9
MIC [Isocyanate]
BRN 0605318
C588JJ4BV9
DTXSID1023786
AI3-28280
CH3NCO
NSC-64323
DTXCID503786
4-04-00-00247 (Beilstein Handbook Reference)
MIC (Isocyanate)
Methylisokyanat [Czech]
Methylisocyanaat [Dutch]
Methyl isocyanat [German]
Metil isocianato [Italian]
Isocyanate de methyle [French]
MP-NCO
UN2480
RCRA waste no. P064
Methyl isocyanat [German]
Methyl isocynate
Methyl-isocyanate
MeNCO
methylimino-oxomethane
Me-NCO
ISOCYANATE METHANE
Epitope ID:122968
WLN: OCN1
ISOCIANATO DE METILO
methane, (methylimino)oxo-
METHYL CARBONYL AMINE
(Methylimino)(oxo)methane #
METHYL ISOCYANATE [MI]
GTPL6290
ISOCYANATE METHYL METHANE
methylimino(oxidanylidene)methane
CHEMBL1608558
METHYL ISOCYANATE [HSDB]
ALBB-007556
NSC64323
Tox21_201060
STK504617
AKOS005171723
DB12765
GS-3554
Methyl isocyanate [UN2480] [Poison]
NCGC00091082-01
NCGC00091082-02
NCGC00258613-01
CAS-624-83-9
InChI=1/C2H3NO/c1-3-2-4/h1H
NS00022542
A833804
Q410431
ScavengePore(TM) benzyl isocyanate, macroporous, 40-70 mesh, extent of labeling: 0.5-2.0 mmol/g loading
StratoSpheres(TM) PL-NCO (Isocyanate) resin, 150-300 mum, extent of labeling: >=1.5 mmol/g loading, 1 % cross-linked
Microorganism:

Yes

IUPAC namemethylimino(oxo)methane
SMILESCN=C=O
InchiInChI=1S/C2H3NO/c1-3-2-4/h1H3
FormulaC2H3NO
PubChem ID12228
Molweight57.05
LogP1.1
Atoms4
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationnot yet classified
CHEBI-ID59059

mVOC Specific Details

Boiling Point
DegreeReference
39.5 °C peer reviewed
Volatilization
Since methyl isocyanate hydrolyzes rapidly in water(1), volatilization from moist soil or water surfaces is not expected to be an important process(SRC). Methyl isocyanate is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 348 mm Hg at 20 °C(2).
Soil Adsorption
Since methyl isocyanate hydrolyzes rapidly in water(1), adsorption to soil, sediment, and suspended solids are not expected to be an important process(SRC).
Vapor Pressure
PressureReference
348

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