Results for:
Species: Clostridium difficile

4-propylbenzaldehyde

Compound Details

Synonymous names
4-Propylbenzaldehyde
28785-06-0
4-n-Propylbenzaldehyde
Benzaldehyde, 4-propyl-
p-Propylbenzaldehyde
Benzaldehyde, p-propyl-
AFA5SA2NA5
MFCD00041870
4-Propylbenzaldehyd
BRN 2206736
4-PropYl-Benzaldehyde
EINECS 249-221-6
4-Propyl-benzaldehyd
4-propyl benzaldehyde
p-n-propylbenzaldehyde
p-Propyl-benzaldehyde, e
UNII-AFA5SA2NA5
1-Formyl-4-propylbenzene
4-Propylbenzaldehyde, 95%
2-07-00-00246 (Beilstein Handbook Reference)
SCHEMBL493764
DTXSID6067412
BDBM85651
(4-PROPYLPHENYL)METHANONE
4-(N-PROPYL)BENZALDEHYDE
CK1040
AKOS009075840
CS-W017745
DS-4247
MCULE-5022951679
SY109588
DB-047455
NS00028543
EN300-22062
J-017259
Z147641436
Microorganism:

Yes

IUPAC name4-propylbenzaldehyde
SMILESCCCC1=CC=C(C=C1)C=O
InchiInChI=1S/C10H12O/c1-2-3-9-4-6-10(8-11)7-5-9/h4-8H,2-3H2,1H3
FormulaC10H12O
PubChem ID120047
Molweight148.2
LogP3
Atoms11
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


3-ethylbenzaldehyde

Compound Details

Synonymous names
3-Ethylbenzaldehyde
34246-54-3
m-Ethylbenzaldehyde
Benzaldehyde, 3-ethyl-
3-Ethyl-benzaldehyde
MFCD09263482
EINECS 251-896-7
SCHEMBL291613
DTXSID90187819
CHEBI:229392
BCP06175
BIS(TRI-N-BUTYLTIN)ITACONATE
CL8323
AKOS006331230
CS-W006593
DS-17925
SY113403
NS00029629
EN300-96750
Z1198218859
Microorganism:

Yes

IUPAC name3-ethylbenzaldehyde
SMILESCCC1=CC(=CC=C1)C=O
InchiInChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3
FormulaC9H10O
PubChem ID118623
Molweight134.17
LogP2.2
Atoms10
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids aldehydes aromatic compounds aromatic aldehydes benzaldehydes
CHEBI-ID229392
Supernatural-IDSN0209176

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


4-methylphenol

Compound Details

Synonymous names
4-methylphenol
P-CRESOL
106-44-5
4-Cresol
4-Hydroxytoluene
p-Methylphenol
para-Cresol
Phenol, 4-methyl-
p-Hydroxytoluene
p-Tolyl alcohol
p-Kresol
p-Oxytoluene
p-Toluol
p-Cresylic acid
1-Hydroxy-4-methylbenzene
Paracresol
p-Methylhydroxybenzene
1-Methyl-4-hydroxybenzene
Paramethyl phenol
para-Cresylic acid
4-methyl phenol
Cresol, para-
Cresol, p-
p-Kresol [German]
Cresol, p-isomer
FEMA No. 2337
CRESOL, PARA
p-Methyl phenol
4-methyl-phenol
4-methylphenol (p-cresol)
NSC 3696
MFCD00002376
1MXY2UM8NV
CHEMBL16645
DTXSID7021869
CHEBI:17847
NSC-3696
NCGC00091519-04
TOLUENE,4-HYDROXY (PARA-CRESOL)
p-Cresol [UN2076] [Poison, Corrosive]
DSSTox_CID_1869
DTXCID101869
CAS-106-44-5
CCRIS 647
HSDB 1814
EINECS 203-398-6
UNII-1MXY2UM8NV
para cresol
p-Cresylate
p-methyl-phenol
AI3-00150
?p-Cresol
Cresol,p-
Phenol, 4-methyI
p-Cresol, 99%
Spectrum_000850
p-Cresol, High Purity
P-CRESOL [FHFI]
P-CRESOL [HSDB]
P-CRESOL [INCI]
Spectrum2_000765
Spectrum4_001740
Spectrum5_000540
P-CRESOL [MI]
SCHEMBL375
bmse000458
EC 203-398-6
DSSTox_RID_77380
DSSTox_RID_77554
NCIOpen2_001516
WLN: QR D1
DSSTox_GSID_24364
DSSTox_GSID_24858
KBioGR_002160
KBioSS_001330
p-Cresol, analytical standard
BIDD:ER0010
DivK1c_000381
SPECTRUM1500209
p-Cresol, >=99%, FG
SPBio_000810
SCHEMBL7812506
SGCUT00097
HMS501D03
KBio1_000381
KBio2_001330
KBio2_003898
KBio2_006466
DTXSID30236875
DTXSID40185628
NSC3696
PARACRESOL [USP IMPURITY]
NINDS_000381
HMS1920A16
HMS2091I04
Pharmakon1600-01500209
p-Cresol, for synthesis, 98.0%
4-Methylphenol, analytical standard
NSC95259
to_000033
Tox21_113240
Tox21_113445
Tox21_200402
Tox21_201115
Tox21_300029
BDBM50008543
CCG-38990
NSC-95259
NSC756709
STL183323
AKOS000119005
Tox21_113445_1
DB01688
MCULE-2287247927
IDI1_000381
NCGC00013272-01
NCGC00091519-01
NCGC00091519-02
NCGC00091519-03
NCGC00091519-05
NCGC00091519-06
NCGC00091519-07
NCGC00091519-09
NCGC00253980-01
NCGC00257956-01
NCGC00258667-01
4-Methylphenol 10 microg/mL in Methanol
PS-11958
CAS-1319-77-3
p-Cresol, JIS special grade, >=99.0%
SBI-0051322.P003
METACRESOL IMPURITY C [EP IMPURITY]
NS00008242
4-Methylphenol 100 microg/mL in Cyclohexane
EN300-19427
p-Cresol, puriss. p.a., >=99.0% (GC)
AMYLMETACRESOL IMPURITY D [EP IMPURITY]
C01468
AB00051955_02
Q312251
SR-05000002037
J-001591
J-515803
SR-05000002037-1
F1908-0066
Z104473818
InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H
2876-02-0
Microorganism:

Yes

IUPAC name4-methylphenol
SMILESCC1=CC=C(C=C1)O
InchiInChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
FormulaC7H8O
PubChem ID2879
Molweight108.14
LogP1.9
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds phenols alkylphenols
CHEBI-ID17847
Supernatural-IDSN0156844

mVOC Specific Details

Boiling Point
DegreeReference
201.9 °C peer reviewed
Volatilization
The Henry's Law constant for p-cresol is 1.0X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that p-cresol 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 approximately 38 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)(2) is estimated as approximately 281 days(SRC). p-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). p-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.11 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 49 was measured for o-cresol in a Brookston clay loam soil using OECD Guideline 106(1). Based on measured Freundlich isotherms for p-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(2), the Koc ranged from 27 to 251 with an average of 173(SRC). Other reported Koc values include a Koc of 500 in soil and 645 in a sediment(3). According to a classification scheme(4), these Koc values indicate that p-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAZhu et al. 2010
ProkaryotaStaphylococcus AureusNANAZhu et al. 2010
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaShigella SonneiChina Center of Industrial Culture collectionWang et al. 2018
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaPhoma Sp.nanaNaznin et al. 2014
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficilenastool specimens, from patients infected with clostridium difficileKuppusami et al. 2015
ProkaryotaPaenibacillus Polymyxacollection TU GrazRybakova et al. 2017
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaTSBSESI-MSno
ProkaryotaStaphylococcus AureusTSBSESI-MSno
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaShigella SonneiSodium chloride brothSPME, GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaPhoma Sp.naSPME-GC/MSno
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusion agar with 7% horse bloodPTR-ToF-MSno
ProkaryotaPaenibacillus PolymyxaGC-MS / SPMEno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


(E)-4-phenylbut-3-en-2-one

Mass-Spectra

Compound Details

Synonymous names
Benzylideneacetone
Benzalacetone
1896-62-4
122-57-6
4-Phenylbut-3-en-2-one
(E)-4-phenylbut-3-en-2-one
Methyl styryl ketone
4-PHENYL-3-BUTEN-2-ONE
Acetocinnamone
trans-Benzylideneacetone
trans-4-Phenyl-3-buten-2-one
Benzylidene acetone
(E)-4-Phenyl-3-buten-2-one
trans-Benzalacetone
Styryl methyl ketone
Methyl trans-styryl ketone
Benzalaceton
4-Phenylbutenone
3-Buten-2-one, 4-phenyl-
Benzilideneacetone
Benzilidene acetone
2-Phenylvinyl methyl ketone
TPBO
trans-Benzylidenacetone
Methyl 2-phenylvinyl ketone
trans-4-Phenyl-3-butene-2-one
Methyl beta-styryl ketone
3-Buten-2-one, 4-phenyl-, (3E)-
Ketone, methyl styryl
trans-4-Phenylbut-3-en-2-one
4-Phenyl-3-butene-2-one
(3E)-4-phenylbut-3-en-2-one
3-BUTEN-2-ONE, 4-PHENYL-, (E)-
(3E)-4-Phenyl-3-buten-2-one
Benzalaceton [German]
FEMA No. 2881
benzalacetone-d4
NSC 5605
BENZ
Methyl styryl acetone
1-Buten-3-one-1-phenyl
Methyl .beta.-styryl ketone
ghl.PD_Mitscher_leg0.147
B03X40BMT5
DTXSID1031626
CHEBI:78399
CHEBI:217301
(3E)-4-Phenylbut-3-en-2-one (Benzalacetone)
(E)-4-Phenyl-but-3-en-2-one
4-Phenyl-but-3-en-2-one
NSC-5605
Benzalaceton (german)
DTXCID305662
fema 2881
CAS-122-57-6
Benzylidene acetone (natural)
CCRIS 5319
t-PBO
EINECS 204-555-1
EINECS 217-587-6
DTXSID4025662
BRN 0742046
BRN 0742047
UNII-B03X40BMT5
benzylidenacetone
AI3-00944
AI3-52291
benzylideneacetone, (E)-isomer
benzylideneacetone, (Z)-isomer
trans-Benzylideneacetone;Benzalacetone
trans-4-phenyl-but-3-en-2-one
(E)-1-Buten-3-one, 1-phenyl
(3E)-4-Phenylbut-3-en-2-one; Warfarin Sodium Imp. C (EP); Benzalacetone; Warfarin Sodium Impurity C; Warfarin Impurity C
cinnamyl methyl ketone
Epitope ID:120383
1-Phenyl-1-buten-3-one
EC 204-555-1
Methyl beta -STYRYL ketone
SCHEMBL76632
2-07-00-00287 (Beilstein Handbook Reference)
4-07-00-01003 (Beilstein Handbook Reference)
E-4-phenyl-3-buten-2-one
MLS002454416
CHEMBL73639
SCHEMBL312972
WLN: 1V1U1R
BENZYLIDENEACETONE [MI]
DTXCID9011626
4-Phenyl-(E)-3-Buten-2-one
AMY6963
BENZYLIDENEACETONE, (E)-
Benzylideneacetone, >=98%, FG
NSC5605
Benzalacetone, analytical standard
HMS2268K18
4-Phenyl-3-buten-2-one, 99%
BENZALACETONE [USP IMPURITY]
Tox21_201502
Tox21_301598
Tox21_303222
MFCD00008779
s9478
STK803195
AKOS000119902
CS-W013311
DS-4780
HY-W012595
4-PHENYL-3-BUTEN-2-ONE, TRANS
NCGC00091356-01
NCGC00091356-02
NCGC00255323-01
NCGC00257166-01
NCGC00259053-01
4-PHENYL-3-BUTEN-2-ONE [FHFI]
LS-13761
SMR001252234
CAS-1896-62-4
trans-4-Phenyl-3-buten-2-one, >=99%
DB-003136
NS00003742
P0163
EN300-18891
D70186
D70528
EN300-366968
WARFARIN SODIUM IMPURITY C [EP IMPURITY]
A804921
A813340
Q4380955
W-107746
W-109036
3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE
3-BUTEN,2-ONE,4-PHENYL (TRANS) BENZALACETONE
F0001-0357
Z2582847786
InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7
Microorganism:

Yes

IUPAC name(E)-4-phenylbut-3-en-2-one
SMILESCC(=O)C=CC1=CC=CC=C1
InchiInChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+
FormulaC10H10O
PubChem ID637759
Molweight146.19
LogP2.1
Atoms11
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic ketones aromatic compounds benzenoids ketones
CHEBI-ID78399
Supernatural-IDSN0037239-01

mVOC Specific Details

Boiling Point
DegreeReference
262 median
MS-Links
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007143
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007378
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP007455
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP008082
Massbank Spectrum MSBNK-LCSB-LU122401
Massbank Spectrum MSBNK-LCSB-LU122402
Massbank Spectrum MSBNK-LCSB-LU122403
Massbank Spectrum MSBNK-LCSB-LU122404
Massbank Spectrum MSBNK-LCSB-LU122405
Massbank Spectrum MSBNK-LCSB-LU122406
Massbank Spectrum MSBNK-NaToxAq-NA000797
Massbank Spectrum MSBNK-NaToxAq-NA000798
Massbank Spectrum MSBNK-NaToxAq-NA000799
Massbank Spectrum MSBNK-NaToxAq-NA000800
Massbank Spectrum MSBNK-NaToxAq-NA000801
Massbank Spectrum MSBNK-NaToxAq-NA000927
Massbank Spectrum MSBNK-NaToxAq-NA000928
Massbank Spectrum MSBNK-NaToxAq-NA000929
Massbank Spectrum MSBNK-NaToxAq-NA000930
Massbank Spectrum MSBNK-NaToxAq-NA000931
Massbank Spectrum MSBNK-NaToxAq-NA001050
Massbank Spectrum MSBNK-NaToxAq-NA001051
Massbank Spectrum MSBNK-NaToxAq-NA001052
Massbank Spectrum MSBNK-NaToxAq-NA001053
Massbank Spectrum MSBNK-NaToxAq-NA001054
Massbank Spectrum MSBNK-NaToxAq-NA001177
Massbank Spectrum MSBNK-NaToxAq-NA001178
Massbank Spectrum MSBNK-NaToxAq-NA001179
Massbank Spectrum MSBNK-NaToxAq-NA001180
Massbank Spectrum MSBNK-NaToxAq-NA001181
Massbank Spectrum MSBNK-NaToxAq-NA001304
Massbank Spectrum MSBNK-NaToxAq-NA001305
Massbank Spectrum MSBNK-NaToxAq-NA001306
Massbank Spectrum MSBNK-NaToxAq-NA001307
Massbank Spectrum MSBNK-NaToxAq-NA001308
Massbank Spectrum MSBNK-NaToxAq-NA001429
Massbank Spectrum MSBNK-NaToxAq-NA001430
Massbank Spectrum MSBNK-NaToxAq-NA001431
Massbank Spectrum MSBNK-NaToxAq-NA001432
Massbank Spectrum MSBNK-NaToxAq-NA001433
Massbank Spectrum MSBNK-NaToxAq-NA001564
Massbank Spectrum MSBNK-NaToxAq-NA001565
Massbank Spectrum MSBNK-NaToxAq-NA001566
Massbank Spectrum MSBNK-NaToxAq-NA001567
Massbank Spectrum MSBNK-NaToxAq-NA001568
Massbank Spectrum MSBNK-NaToxAq-NA001689
Massbank Spectrum MSBNK-NaToxAq-NA001690
Massbank Spectrum MSBNK-NaToxAq-NA001691
Massbank Spectrum MSBNK-NaToxAq-NA001692
Massbank Spectrum MSBNK-NaToxAq-NA001693
Massbank Spectrum MSBNK-NaToxAq-NA001809
Massbank Spectrum MSBNK-NaToxAq-NA001810
Massbank Spectrum MSBNK-NaToxAq-NA001811
Massbank Spectrum MSBNK-NaToxAq-NA001812
Massbank Spectrum MSBNK-NaToxAq-NA001813
Massbank Spectrum MSBNK-NaToxAq-NA001927
Massbank Spectrum MSBNK-NaToxAq-NA001928
Massbank Spectrum MSBNK-NaToxAq-NA001929
Massbank Spectrum MSBNK-NaToxAq-NA001930
Massbank Spectrum MSBNK-NaToxAq-NA001931
Massbank Spectrum MSBNK-NaToxAq-NA002043
Massbank Spectrum MSBNK-NaToxAq-NA002044
Massbank Spectrum MSBNK-NaToxAq-NA002045
Massbank Spectrum MSBNK-NaToxAq-NA002046
Massbank Spectrum MSBNK-NaToxAq-NA002047

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-methylfuran-3-thiol

Mass-Spectra

Compound Details

Synonymous names
2-Methyl-3-furanthiol
28588-74-1
2-Methylfuran-3-thiol
3-FURANTHIOL, 2-METHYL-
2-methyl-3-furanethiol
2-Methyl-3-mercaptofuran
2-Methyl-3-furylthiol
2-Methyl-3-furylmercaptan
3-Mercapto-2-methylfuran
2-methyl-furan-3-thiol
FEMA No. 3188
2-methyl-3-sulfanylfuran
2-methyl-3-mercapto-furan
2-Methyl, 3-furanethiol
Furan-3-thiol, 2-methyl
DTXSID5047118
N21RW1N179
Oxycyclothione 030
EINECS 249-094-7
UNII-N21RW1N179
methyl furanthiol
MFCD00010280
2-methyluran-3-thiol
2-methyl-3-furan thiol
SCHEMBL691744
CHEMBL3188696
DTXCID3027118
FEMA 3188
2-Methyl-3-furanthiol (90%)
CHEBI:167074
METHYL-3-FURANTHIOL, 2-
Tox21_302709
2-Methyl-3-furanthiol, 95%, FG
2-Methyl-3-furanthiol (90per cent)
AKOS015897434
2-METHYL-3-FURYLTHIOL [FHFI]
CS-W011245
SB60941
2-Methyl-3-furanthiol, technical grade
NCGC00256792-01
AS-47693
CAS-28588-74-1
DB-021329
M1847
NS00012894
EN300-126929
F15479
Q-100360
Q27284403
Microorganism:

Yes

IUPAC name2-methylfuran-3-thiol
SMILESCC1=C(C=CO1)S
InchiInChI=1S/C5H6OS/c1-4-5(7)2-3-6-4/h2-3,7H,1H3
FormulaC5H6OS
PubChem ID34286
Molweight114.17
LogP1.5
Atoms7
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationaromatic compounds ethers furan derivatives heterocyclic compounds sulfur compounds thiols
CHEBI-ID167074
Supernatural-IDSN0335963

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Melanosporumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
EukaryotaTuber Aestivumn/aT. melanosporum was from the cultivated truffle zones in the province and T. aestivum from the natural truffle zones in the same regionCullere et al. 2010
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Melanosporumn/aGas chromatography-olfactometry (GC-O)no
EukaryotaTuber Aestivumn/aGas chromatography-olfactometry (GC-O)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2,3-dimethylthiophene

Mass-Spectra

Compound Details

Synonymous names
2,3-Dimethylthiophene
632-16-6
Thiophene, 2,3-dimethyl-
2,3-dimethyl-thiophene
MFCD00130081
VJY61TQ8W6
2,3,Dimethylthiophene
EINECS 211-170-2
2.3-Dimethylthiophene
DIMETHYLTHIOPHENE
2,3-dirnethylthiophene
2,3-dimethyl thiophene
2,3- dimethyl-thiophene
UNII-VJY61TQ8W6
SCHEMBL113923
DTXSID50212550
BBL102631
GEO-01225
STL556434
AKOS005167027
PS-5890
SB66949
DB-021331
NS00035369
C16125
EN300-100000
A834280
W-200471
Microorganism:

Yes

IUPAC name2,3-dimethylthiophene
SMILESCC1=C(SC=C1)C
InchiInChI=1S/C6H8S/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
FormulaC6H8S
PubChem ID34295
Molweight112.19
LogP2.4
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
Supernatural-IDSN0040033

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2-methylthiophene

Mass-Spectra

Compound Details

Synonymous names
2-METHYLTHIOPHENE
554-14-3
Thiophene, 2-methyl-
2-methyl thiophene
2-methyl-thiophene
2-Methylthiacyclopentadiene
7115JAP77A
MFCD00005451
25154-40-9
Thiophene, methyl-
alpha-Methylthiophene
CCRIS 2936
C5H6S
EINECS 209-063-0
BRN 0103734
UNII-7115JAP77A
a-Thiotolene
AI3-15911
2-thiotolene
2-methylthiophen
5-Methyl-2-thiophene
2-Methylthiophene, 98%
.ALPHA.-METHYLTHIOPHENE
DTXSID3060291
FEMA NO. 4928
CHEBI:141567
AMY23234
BCP27458
STR03626
2-Methylthiophene, analytical standard
AKOS000120897
CS-W011331
HY-W010615
MCULE-7297776024
AC-16543
PD158284
DB-052725
M0635
NS00022367
EN300-20445
A15646
F10310
Q-100634
Q15632818
F0001-1454
InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H
2-Methylthiophene, certified reference material, TraceCERT(R)
Microorganism:

Yes

IUPAC name2-methylthiophene
SMILESCC1=CC=CS1
InchiInChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
FormulaC5H6S
PubChem ID11126
Molweight98.17
LogP2.3
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds
CHEBI-ID141567
Supernatural-IDSN0437388

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


1-ethyl-2-methylbenzene

Mass-Spectra

Compound Details

Synonymous names
1-Ethyl-2-methylbenzene
2-Ethyltoluene
611-14-3
O-ETHYLTOLUENE
o-Methylethylbenzene
1-Methyl-2-ethylbenzene
Toluene, o-ethyl-
ortho-Ethyltoluene
Benzene, 1-ethyl-2-methyl-
1,2-methylethylbenzene
o-Ethyl methyl benzene
o-Ethylmethylbenzene
Ethyltoluene
25550-14-5
2-Methylethylbenzene
NSC 405731
2-Methyl-1-ethylbenzene
CHEMBL364233
DBX00873SV
DTXSID2050403
CHEBI:34276
NSC-405731
o-Ethyl methylbenzene
Ethyltoluene, o-
2-ethyl-1-methylbenzene
EINECS 210-255-1
1-ethyl-2-methyl-benzene
BRN 1851237
UNII-DBX00873SV
AI3-28773
2-ethyl toluene
2-ethylmethylbenzene
Toluene, 2-ethyl-
2-Ethyltoluene, 99%
2-Ethyltoluene 100 microg/mL in Methanol
4-05-00-00999 (Beilstein Handbook Reference)
BIDD:ER0573
WLN: 2R B1
DTXCID5029477
Tox21_303797
BDBM50167949
MFCD00009257
NSC405731
AKOS015842902
AC-6953
CS-W009542
DS-2369
MCULE-7161910991
NCGC00356979-01
CAS-611-14-3
DB-024735
A8492
AM20040851
E0184
NS00002055
J-504600
Q27115961
2-Ethyltoluene, certified reference material, TraceCERT(R)
InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-ethyl-2-methylbenzene
SMILESCCC1=CC=CC=C1C
InchiInChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
FormulaC9H12
PubChem ID11903
Molweight120.19
LogP3.5
Atoms9
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids alkylbenzenes
CHEBI-ID34276
Supernatural-IDSN0138694

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaBacillus Subtilispromote biomass production of Arabidopsis thalianarhizosphere of Haloxylon ammodendronHe et al. 2023
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaAspergillus Candiduscompost Fischer et al. 1999
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStaphylococcus AureusTSB mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaBacillus Subtilis1/2 MS mediaSPME/GC-MSno
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaAspergillus Candidusyest extract sucroseTenax/GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


2-pentylthiophene

Mass-Spectra

Compound Details

Synonymous names
2-PENTYLTHIOPHENE
4861-58-9
2-n-Pentylthiophene
Thiophene, 2-pentyl-
2-n-Amylthiophene
2-pentyl-thiophene
1-Methylbutylthiophene
L79LOS1ZKM
MFCD00041017
2-Amylthiophene
C9H14S
UNII-L79LOS1ZKM
EINECS 225-465-9
SCHEMBL176020
2-Pentylthiophene, AldrichCPR
DTXSID8063628
FEMA NO. 4387
CHEBI:89509
2-PENTYLTHIOPHENE [FHFI]
AKOS006230222
DS-4807
MCULE-5834588939
SB66868
SY034123
DB-030431
CS-0128837
NS00022222
P1835
EN300-88036
F15453
A827569
W-106046
Q27161703
Microorganism:

Yes

IUPAC name2-pentylthiophene
SMILESCCCCCC1=CC=CS1
InchiInChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
FormulaC9H14S
PubChem ID20995
Molweight154.27
LogP4.3
Atoms10
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID89509
Supernatural-IDSN0251427

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Andauensisliquid YPD mediumGC-MSno


3-methylthiophene

Mass-Spectra

Compound Details

Synonymous names
3-METHYLTHIOPHENE
616-44-4
Thiophene, 3-methyl-
3-Thiotolene
beta-Methylthiophene
3-methyl-thiophene
Methyl-3-thiophene
84928-92-7
.beta.-Methylthiophene
FK9ID0X5QV
MFCD00005470
NSC-65439
CCRIS 2937
P3MT
EINECS 210-482-6
NSC 65439
BRN 0001300
b-Thiotolene
3-methyl thiophene
3-THIENYLMETHANE
UNII-FK9ID0X5QV
3-Methylthiophene, 98%
WLN: T5SJ C1
5-17-01-00331 (Beilstein Handbook Reference)
DTXSID8060666
CHEBI:89007
AMY40151
NSC65439
3-Methylthiophene, analytical standard
AKOS009156543
PS-9336
DB-053956
M0440
NS00022510
EN300-55387
Q-100711
Q27161143
F0001-1633
InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H
Microorganism:

Yes

IUPAC name3-methylthiophene
SMILESCC1=CSC=C1
InchiInChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
FormulaC5H6S
PubChem ID12024
Molweight98.17
LogP2.3
Atoms6
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaromatic compounds sulfur compounds heterocyclic compounds thioethers
CHEBI-ID89007
Supernatural-IDSN0303234

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al. 2004
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
EukaryotaTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
EukaryotaTuber MelanosporumNoneNoneyes


Thiirane

Mass-Spectra

Compound Details

Synonymous names
Thiirane
ETHYLENE SULFIDE
420-12-2
Thiacyclopropane
Ethylene sulphide
2,3-Dihydrothiirene
Dimethylene sulfide
Ethylene episulfide
Sulfurane
Thiiran
Epithioethane
Ethylene episulphide
Thiirene, 2,3-dihydro-
Aethylensulfid
NSC 89690
DTXSID3049411
CHEBI:30977
NSC-89690
A2W5165740
Aethylensulfid [German]
CCRIS 782
HSDB 5489
EINECS 206-993-9
ethylenesulfide
AI3-52351
UNII-A2W5165740
Thiirene,3-dihydro-
Ethylene sulfide, 98%
WLN: T3STJ
ETHYLENE SULFIDE [MI]
ETHYLENE SULFIDE [HSDB]
ETHYLENE SULFIDE [IARC]
CHEMBL3184935
DTXCID2029371
NSC89690
Tox21_202917
MFCD00005159
AKOS037795694
NCGC00260463-01
CAS-420-12-2
DB-243558
Ethylene sulfide, purum, >=97.5% (GC)
E0133
InChI=1/C2H4S/c1-2-3-1/h1-2H
NS00022170
C19419
D90441
Ethylene sulfide (stabilised with Butyl mercaptan)
Q220676
Ethylene sulfide stabilized with ~1% butylmercaptan
Microorganism:

Yes

IUPAC namethiirane
SMILESC1CS1
InchiInChI=1S/C2H4S/c1-2-3-1/h1-2H2
FormulaC2H4S
PubChem ID9865
Molweight60.12
LogP0.6
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationthioethers heterocyclic compounds thiiranes sulfur compounds
CHEBI-ID30977

mVOC Specific Details

Boiling Point
DegreeReference
decomposes at 57 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484
Volatilization
The Henry's Law constant for ethylene sulfide is estimated as 3.5X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that ethylene sulfide is expect 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 8 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 approximately 5 days(SRC). Ethylene sulfide 's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene sulfide is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 250 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Zwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)
Solubility
Slightly soluble in ethanol and ether; soluble in acetone and chloroform
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-484
Literature: #In water, 2.8X10+4 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Jul 23, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of ethylene sulfide can be estimated to be 26(SRC). According to a classification scheme(2), this estimated Koc value suggests that ethylene sulfide is expected to have very high mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
250 mm Hg at 25 deg CZwolinski BJ, Wilhoit RC; Handbook of vapor pressures and heats of vaporizaton of hydrocarbons and related compounds. API44-TRC101. College Station, TX: Thermodynamcs Research Center (1971)

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficilenastool specimens, from patients infected with clostridium difficileKuppusami et al. 2015
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusion agar with 7% horse bloodPTR-ToF-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


4-methylpentane-1-thiol

Compound Details

Synonymous names
4-methylpentane-1-thiol
4-Methyl-1-pentanethiol
53897-50-0
1-Pentanethiol, 4-methyl-
4-Methyl-1-pentanethiol #
SCHEMBL23091
DTXSID30334643
AKOS017504552
DB-305993
EN300-127028
Microorganism:

Yes

IUPAC name4-methylpentane-1-thiol
SMILESCC(C)CCCS
InchiInChI=1S/C6H14S/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
FormulaC6H14S
PubChem ID521471
Molweight118.24
LogP2.6
Atoms7
Bonds3
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Butane-1-thiol

Mass-Spectra

Compound Details

Synonymous names
1-Butanethiol
Butanethiol
butane-1-thiol
109-79-5
BUTYL MERCAPTAN
n-Butyl mercaptan
n-Butanethiol
Butylthiol
Thiobutyl alcohol
n-Butylmercaptan
1-Mercaptobutane
1-Butyl mercaptan
butylmercaptan
n-Butyl thioalcohol
n-Butylthiol
Bear skunk
Normal butyl thioalcohol
Mercaptan C4
FEMA No. 3478
NCI-C60866
n-C4H9SH
DTXSID6026824
77OY909F30
Caswell No. 119D
n-butane-1-thiol
HSDB 290
EINECS 203-705-3
EPA Pesticide Chemical Code 125001
BRN 1730908
butane thiol
n-butanthiol
n-butyl mercaptan, sodium salt
AI3-22954
4-butanethiol
1-butylthiol
butyl thioalcohol
1-butylmercaptan
n-butyl mercaptan, lithium salt
UNII-77OY909F30
n-butyl mercaptan, Ag(+1) salt
n-butyl mercaptan, potassium salt
n-butyl mercaptan, tin (+2) salt
n-BuSH
n-butyl mercaptan, lead (+2) salt
MFCD00004905
BUSH
n-butyl mercaptan, copper (+1) salt
n-butyl mercaptan, silver (+2) salt
n-butyl mercaptan, geranium (+2) salt
n-butyl mercaptan, molybdenum (+3) salt
1-Butanethiol, 99%
32812-85-4
BUTYLMERCAPTAN, N-
n-butyl mercaptan, 14C,1-(35)S-labeled cpd
1-Butanethiol, >=98%
4-01-00-01555 (Beilstein Handbook Reference)
1-BUTANETHIOL [FHFI]
n-butyl mercaptan, 2-(14)C,2-(35)s-labeled cpd
DTXCID406824
N-BUTYL MERCAPTAN [MI]
CHEMBL3188256
n-butyl mercaptan, 1,2-(14)C,2-(35) S-labeled cpd
FEMA 3478
1-BUTYL MERCAPTAN [HSDB]
CHEBI:177389
1-Butanethiol, analytical standard
Tox21_200811
AKOS009031443
NCGC00248839-01
NCGC00258365-01
CAS-109-79-5
1-Butanethiol, purum, >=97.0% (GC)
DB-003605
B0685
NS00020726
EN300-19345
A802088
Q195823
J-002332
InChI=1/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H
Microorganism:

Yes

IUPAC namebutane-1-thiol
SMILESCCCCS
InchiInChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3
FormulaC4H10S
PubChem ID8012
Molweight90.19
LogP2.3
Atoms5
Bonds2
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID177389
Supernatural-IDSN0416934

mVOC Specific Details

Boiling Point
DegreeReference
97.2 °C peer reviewed
Volatilization
The Henry's Law constant for 1-butyl mercaptan is 4.54X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that 1-butyl mercaptan 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 3 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 4 days(SRC). 1-Butyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1-Butyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 45.5 mm Hg(3).
Literature: (1) Przyjazny A et al; J Chromatog 280: 249-260 (1983) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure. Vol 1 - C1 to C4 compounds. Houston, TX: Gulf Pub Co. pp. 347 (1994)
Soil Adsorption
The Koc of 1-butyl mercaptan is estimated as 410(SRC), using a log Kow of 2.28(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1-butyl mercaptan 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. 10 (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
45.5 mm Hg at 25 deg CYaws CL; In: Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Gulf Publishing Co.: Houston, TX (1994)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


Ethanethiol

Mass-Spectra

Compound Details

Synonymous names
Ethanethiol
ETHYL MERCAPTAN
75-08-1
Mercaptoethane
Ethyl sulfhydrate
Thioethanol
Ethyl thioalcohol
Thioethyl alcohol
Ethyl hydrosulfide
Aethylmercaptan
Etilmercaptano
Aethanethiol
Etantiolo
1-Mercaptoethane
Ethaanthiol
Ethylmercaptaan
Ethylmerkaptan
ethyl-mercaptan
Mercaptan C2
LPG ethyl mercaptan 1010
NSC 93877
stench
HSDB 814
stench gas
1-ethanethiol
EINECS 200-837-3
UNII-M439R54A1D
AI3-26618
M439R54A1D
NSC-93877
DTXSID9026394
FEMA NO. 4258
CHEBI:46511
EC 200-837-3
ETHANETHIOL (MART.)
ETHANETHIOL [MART.]
Etantiolo [Italian]
Ethaanthiol [Dutch]
Aethanethiol [German]
ethanthiol
ethylmercaptan
Ethylmerkaptan [Czech]
Ethylmercaptaan [Dutch]
Aethylmercaptan [German]
Etilmercaptano [Italian]
UN2363
ethanethioi
ethanethiolate
ethanothiol
ethane thiol
1-Ethylthiol
EtSH
HSEt
Ethanethiol, 97%
Ethanethiol, >=97%
ETHANETHIOL [MI]
ETHANETHIOL [FHFI]
C2H5SH
WLN: SH2
ETHYL MERCAPTAN [HSDB]
DTXCID506394
Ethanethiol, analytical standard
NSC93877
MFCD00004887
AKOS000120313
MCULE-5717309901
UN 2363
DB-004032
E0036
NS00005388
EN300-20602
InChI=1/C2H6S/c1-2-3/h3H,2H2,1H
Ethyl mercaptan [UN2363] [Flammable liquid]
Ethanethiol (ethyl mercaptan), analytical standard
Q407918
J-520442
F0001-1889
QuadraPure(R) DET, 450-650 mum, extent of labeling: 1.0-2.0 mmol/g loading, macroporous
EUF
Microorganism:

Yes

IUPAC nameethanethiol
SMILESCCS
InchiInChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
FormulaC2H6S
PubChem ID6343
Molweight62.14
LogP0.9
Atoms3
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationsulfur compounds thiols
CHEBI-ID46511
Supernatural-IDSN0070346

mVOC Specific Details

Boiling Point
DegreeReference
35.1 °C peer reviewed
Volatilization
The Henry's Law constant for ethyl mercaptan is 4.53X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl mercaptan 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 2.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 3.2 days(SRC). Ethyl mercaptan's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethyl mercaptan is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 529 mm Hg(3).
Literature: (1) Vitenberg AG et al; J Chromat 112: 319-27 (1975) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. NY, NY: Hemisphere Pub Corp. 4 vol (1989)
Soil Adsorption
The Koc of ethyl mercaptan is estimated as 22(SRC), using a water solubility of 1.56X10+4 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethyl mercaptan is expected to have very high mobility in soil.
Literature: (1) Wakita K et al; Chem Pharm Bull 34: 4463-81 (1986) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
529 mm Hg at 25 deg C /Extrapolated/Daubert, 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
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


3,5-dimethyl-1,2,4-trithiolane

Mass-Spectra

Compound Details

Synonymous names
3,5-DIMETHYL-1,2,4-TRITHIOLANE
23654-92-4
1,2,4-Trithiolane, 3,5-dimethyl-
2,5-Dimethyl-1,3,4-trithiolane
FEMA No. 3541
FQN903SX70
3,5-Dimethyl-1,2,4-trithiolan
3,5-dimethyl-1,2,4-trithiolane, A
3,5-dimethyl-1,2,4-trithiolane, B
EINECS 245-808-6
UNII-FQN903SX70
SCHEMBL4946941
FEMA 3541
DTXSID70865108
AKOS015898779
3,5-Dimethyl-1,2,-trithiolane, isomer 1
3,5-Dimethyl-1,2,-trithiolane, isomer 2
DB-003358
NS00050717
3,5-DIMETHYL-1,2,4-TRITHIACYCLOPENTANE
3,5-DIMETHYL-1,2,4-TRITHIOLANE [FHFI]
Q223016
(+/-)-3,5-DIMETHYL-1,2,4-TRITHIOLANE
3,5-DIMETHYL-1,2,4-TRITHIOLANE, (+/-)-
Microorganism:

Yes

IUPAC name3,5-dimethyl-1,2,4-trithiolane
SMILESCC1SC(SS1)C
InchiInChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3
FormulaC4H8S3
PubChem ID32033
Molweight152.3
LogP2.4
Atoms7
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationthioethers sulfur compounds heterocyclic compounds sulfides thiolanes
Supernatural-IDSN0124349

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


2,4,6-trimethyl-1,3,5-trithiane

Mass-Spectra

Compound Details

Synonymous names
2,4,6-TRIMETHYL-1,3,5-TRITHIANE
Trithioacetaldehyde
2765-04-0
Thioacetaldehyde trimer
23769-39-3
alpha-Trithioacetaldehyde
beta-Trithioacetaldehyde
1,3,5-Trithiane, 2,4,6-trimethyl-
2,4,6-Trimethyl-s-trithiane
s-Trithiane, 2,4,6-trimethyl-
K8GLL4NEZI
(2alpha,4alpha,6alpha)-2,4,6-Trimethyl-1,3,5-trithiane
cis-2,4,6-Trimethyl-1,3,5-trithiane
Thioacetaldehyde cyclic trimer
1,3,5-Trimethyl-S-trithiane
4HQ3RWP831
cis,cis-2,4,6-Trimethyl-1,3,5-trithiane
23769-40-6
1,3,5-Trimethyl-2,4,6-trithiane
S-Trithiane, 2,4,6-trimethyl-, cis-2,4,cis-2,6-
1,3,5-Trithiane, 2,4,6-trimethyl, #1
1,3,5-Trithiane, 2,4,6-trimethyl, #2
TRANS-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
UNII-K8GLL4NEZI
UNII-4HQ3RWP831
UNII-C6MG282Q6S
Thioacetaldehyde beta-form [MI]
EINECS 245-870-4
beta-2,4,6-Trimethyl-1,3,5-trithiane
1,5-Trimethyl-s-trithiane
2,6-Trimethyl-s-trithiane
s-Trithiane,4,6-trimethyl-
C6MG282Q6S
SCHEMBL1641407
.BETA.-TRITHIOACETALDEHYDE
DTXSID20863018
CHEBI:169269
.ALPHA.-TRITHIOACETALDEHYDE
2,6-Trimethyl-1,3,5-trithiane
DTXSID901030914
1,3,5-Trithiane, 2,4,6-trimethyl-, (2alpha,4alpha,6alpha)-
2E,6E-Trimethyl-1,3,5-trithiane
NSC227897
1,5-Trithiane, 2,4,6-trimethyl-
AKOS024337231
NSC 227897
NSC-227897
2E,4E,6E-Trimethyl-1,3,5-trithiane
2E, 4E,6E-Trimethyl-1,3,5-trithiane
THIOACETALDEHYDE .BETA.-FORM [MI]
DB-239485
NS00051634
NS00126699
THIOACETALDEHYDE .ALPHA.- FORM [MI]
A819145
.ALPHA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
.BETA.-2,4,6-TRIMETHYL-1,3,5-TRITHIANE
2,4,6-Trimethyl-S-trithiane (trithioacetaldehyde)
Q27259604
Q27282085
InChI=1/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H
1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.ALPHA.)-
1,3,5-TRITHIANE, 2,4,6-TRIMETHYL-, (2.ALPHA.,4.ALPHA.,6.BETA.)-
Microorganism:

Yes

IUPAC name2,4,6-trimethyl-1,3,5-trithiane
SMILESCC1SC(SC(S1)C)C
InchiInChI=1S/C6H12S3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
FormulaC6H12S3
PubChem ID17696
Molweight180.4
LogP3.5
Atoms9
Bonds0
H-bond Acceptor3
H-bond Donor0
Chemical Classificationsulfur compounds heterocyclic compounds thioethers
CHEBI-ID169269
Supernatural-IDSN0437576

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes


S-methyl Propanethioate

Compound Details

Synonymous names
S-Methyl propanethioate
5925-75-7
s-methyl thiopropionate
Methyl THIOPROPIONATE
S-Methyl thiopropanoate
FEMA No. 4172
3WP1B49B1P
S-Methyl propanethioate [FHFI]
Propanethioic acid, S-methyl ester
Propionic acid, thio-, S-methyl ester
UNII-3WP1B49B1P
S-Methyl methylthiopropionate
S-METHYL PROPANTHIOATE
SCHEMBL1245998
1-(methylsulfanyl)propan-1-one
CHEBI:179441
DTXSID801020172
MFCD00040063
AKOS006272057
M3279
Q-100686
Q27258146
Microorganism:

Yes

IUPAC nameS-methyl propanethioate
SMILESCCC(=O)SC
InchiInChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3
FormulaC4H8OS
PubChem ID521869
Molweight104.17
LogP1.1
Atoms6
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thioesters
CHEBI-ID179441
Supernatural-IDSN0006443

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaChryseobacterium Sp.nanaTyc et al. 2015
ProkaryotaJanthinobacterium Sp.nanaTyc et al. 2015
ProkaryotaBrevibacterium Linensn/aNASchulz and Dickschat 2007
ProkaryotaLactococcus Lactisn/aNASchulz and Dickschat 2007
ProkaryotaLoktanella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Albidoflavusn/aNASchulz and Dickschat 2007
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaStreptomyces Sp.nabreathing zone of a waste collection workerWilkins 1996
ProkaryotaPsychrobacillus VulpisNANAToral et al. 2021
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaChryseobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaJanthinobacterium Sp.Tryptic soy broth agarGC/MS-Q-TOFno
ProkaryotaBrevibacterium Linensn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaStreptomyces Albidoflavusn/an/ano
ProkaryotaStreptomyces Sp.Nutrient agar CM3 + 50mg/l actidioneGC/MSno
ProkaryotaPsychrobacillus VulpisMOLPHS-SPME-GC/MSno
ProkaryotaPsychrobacillus VulpisSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
ProkaryotaPsychrobacillus Vulpistryptic soy agar (TSA, Panreac Applichem) mediumHS-SPME-GC/MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


S-methyl Hexanethioate

Mass-Spectra

Compound Details

Synonymous names
S-Methyl hexanethioate
2432-77-1
S-Methyl thiohexanoate
Methanethiol caproate
Hexanethioic acid, S-methyl ester
MC7G128ACI
UNII-MC7G128ACI
EINECS 219-410-8
S-methyl thiocaproate
S-Methyl hexanethioate #
SCHEMBL3506754
DTXSID1062417
FEMA NO. 3862
methyl thiohexanoate, AldrichCPR
FEMA 3862
CHEBI:173386
S-METHYL HEXANETHIOATE [FHFI]
AKOS006277831
1-(METHYLSULFANYL)HEXAN-1-ONE
DB-221832
NS00021918
Q27283845
QRL
Microorganism:

Yes

IUPAC nameS-methyl hexanethioate
SMILESCCCCCC(=O)SC
InchiInChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
FormulaC7H14OS
PubChem ID75515
Molweight146.25
LogP2.6
Atoms9
Bonds5
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thioesters
CHEBI-ID173386
Supernatural-IDSN0007817

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaBrevibacterium Linensn/aNASchulz and Dickschat 2007
ProkaryotaLactococcus Lactisn/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaBrevibacterium Linensn/an/ano
ProkaryotaLactococcus Lactisn/an/ano


S-methyl Butanethioate

Mass-Spectra

Compound Details

Synonymous names
Methyl thiobutyrate
2432-51-1
S-Methyl butanethioate
S-Methyl thiobutyrate
BUTANETHIOIC ACID, S-METHYL ESTER
s-Methyl thiobutanoate
Methanethiol butyrate
Methyl thiolbutyrate
Butyric acid, thio-, S-methyl ester
Methanethiol n-butyrate
FEMA No. 3310
Methyl thiobutanoate
Methane n-thiolbutyrate
2P1E432MYZ
Thiobutyric Acid S-Methyl Ester
Methyl thiobutyrate (natural)
EINECS 219-407-1
UNII-2P1E432MYZ
1-(methylsulfanyl)butan-1-one
S-Methyl butanethioate #
S-Methyl thiobutanoate, 98%
SCHEMBL722981
DTXSID5047669
CHEBI:89255
FEMA 3310
METHYL THIOBUTYRATE [FCC]
METHYL THIOBUTYRATE [FHFI]
Methyl thiobutyrate, >=97%, FG
MFCD00009872
AKOS015950859
Methyl thiobutyrate, natural, 98%, FG
LS-13066
DB-046399
CS-0323899
M1818
NS00021916
D91533
J-800454
Q-100312
Q27161441
Microorganism:

Yes

IUPAC nameS-methyl butanethioate
SMILESCCCC(=O)SC
InchiInChI=1S/C5H10OS/c1-3-4-5(6)7-2/h3-4H2,1-2H3
FormulaC5H10OS
PubChem ID62444
Molweight118.2
LogP1.5
Atoms7
Bonds3
H-bond Acceptor2
H-bond Donor0
Chemical Classificationsulfur compounds thioesters
CHEBI-ID89255
Supernatural-IDSN0113415

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces GriseusNARiu et al. 2022
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
ProkaryotaAlcaligenes FaecalisnanaSu et al. 2016
ProkaryotaBacillus CereusnanaSu et al. 2016
ProkaryotaBrevibacterium EpidermidisnanaSu et al. 2016
ProkaryotaProteus PennerinanaSu et al. 2016
ProkaryotaProteus VulgarisnanaSu et al. 2016
ProkaryotaProvidencia RettgerinanaSu et al. 2016
ProkaryotaPseudochrobactrum AsaccharolyticumnanaSu et al. 2016
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaStreptomyces GriseusnasoilWilkins 1996
ProkaryotaStreptomyces Sp.nabreathing zone of a waste collection workerWilkins 1996
ProkaryotaBrevibacterium Linensn/aNASchulz and Dickschat 2007
ProkaryotaLactococcus Lactisn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Griseusn/aNASchulz and Dickschat 2007
ProkaryotaThermomonospora Fuscan/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Albidoflavusn/aNASchulz and Dickschat 2007
ProkaryotaPseudochrobactrum SaccharolyticumNematicidal activitycow dungXU et al. 2015
ProkaryotaProteus HauseriNematicidal activitycow dungXU et al. 2015
ProkaryotaWautersiella FalseniiNematicidal activitycow dungXU et al. 2015
ProkaryotaArthrobacter NicotianaeNematicidal activitycow dungXU et al. 2015
ProkaryotaAchromobacter XylosoxidansNematicidal activitycow dungXU et al. 2015
ProkaryotaMicrobacteriumBallot et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces GriseusTSA mediaSPME/GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
ProkaryotaAlcaligenes FaecalisLB mediumSPME-GC/MSno
ProkaryotaBacillus CereusLB mediumSPME-GC/MSno
ProkaryotaBrevibacterium EpidermidisLB mediumSPME-GC/MSno
ProkaryotaProteus PenneriLB mediumSPME-GC/MSno
ProkaryotaProteus VulgarisLB mediumSPME-GC/MSno
ProkaryotaProvidencia RettgeriLB mediumSPME-GC/MSno
ProkaryotaPseudochrobactrum AsaccharolyticumLB mediumSPME-GC/MSno
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaStreptomyces GriseusNutrient agar CM3GC/MSno
ProkaryotaStreptomyces Sp.Nutrient agar CM3 + 50mg/l actidioneGC/MSno
ProkaryotaBrevibacterium Linensn/an/ano
ProkaryotaLactococcus Lactisn/an/ano
ProkaryotaStreptomyces Griseusn/an/ano
ProkaryotaThermomonospora Fuscan/an/ano
ProkaryotaStreptomyces Albidoflavusn/an/ano
ProkaryotaPseudochrobactrum SaccharolyticumLB liquidSPME-GC/MSno
ProkaryotaProteus HauseriLB liquidSPME-GC/MSno
ProkaryotaWautersiella FalseniiLB liquidSPME-GC/MSno
ProkaryotaArthrobacter NicotianaeLB liquidSPME-GC/MSno
ProkaryotaAchromobacter XylosoxidansLB liquidSPME-GC/MSno
ProkaryotaMicrobacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno


3-methylbut-2-ene-1-thiol

Mass-Spectra

Compound Details

Synonymous names
5287-45-6
3-Methyl-2-butene-1-thiol
Prenylthiol
3-methylbut-2-ene-1-thiol
3-methyl-2-buten-1-thiol
Prenyl mercaptan
2-Butene-1-thiol, 3-methyl-
1-Mercapto-3-methyl-2-butene
3-methyl-2-butenethiol
3-Methyl-but-2-ene-1-thiol
FDG262156U
UNII-FDG262156U
3-Methyl-1-mercapto-2-butene
3-Methyl-2-buten-1-thiol, Preparation Kit
Dimethylallyl mercaptan
3-Methyl-2-buten-1-thiol Preparation Kit
PRENYLTHIOL [FHFI]
SCHEMBL129358
4-Mercapto-2-methyl-2-butene
FEMA NO. 3896
FEMA 3896
DTXSID00200907
CHEBI:169260
AKOS015897449
BS-53269
CS-0237774
M1054
NS00022299
EN300-186888
3-Methyl-2-butene-1-thiol (isopentenylmercaptan)
A829289
Q223098
Microorganism:

Yes

IUPAC name3-methylbut-2-ene-1-thiol
SMILESCC(=CCS)C
InchiInChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
FormulaC5H10S
PubChem ID146586
Molweight102.2
LogP2
Atoms6
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationthiols sulfur compounds
CHEBI-ID169260
Supernatural-IDSN0118473

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes