Results for:
Species: Streptomyces caviscabies

3,7-dimethylocta-1,6-dien-3-ol

Mass-Spectra

Compound Details

Synonymous names
CDOSHBSSFJOMGT-UHFFFAOYSA-N
Linalool
Linanool
Linolool
Linalol
Linalool, primary pharmaceutical reference standard
LINALYL ALCOHOL
Natural Linalool
Phantol
allo-Ocimenol
beta-Linalool
Linalool, analytical standard
Howood Oil
p-Linalool
AC1L1MRY
AC1Q1NVD
AC1Q1NVE
Linalool ex orange oil
AC1Q2BP3
Linalool (natural)
Linalool ex ho oil
.beta.-Linalool
GTPL2469
KSC377K8J
LINALOOL EX BOIS DE ROSE
CHEMBL25306
NSC3789
SCHEMBL20316
(S)-Linalol
CTK2H7584
HSDB 645
L0048
Linalool, 97%
LINOLOOL (D)
AC-551
ACMC-209pf1
Linalool ex bois de rose oil
RP21877
C03985
CCRIS 3726
CCRIS 6557
HMS2268E18
Linalool, .beta.
Linalool, certified reference material, TraceCERT(R)
BBL027734
BC207603
BT000180
DTXSID7025502
FEMA Number 2635
LP067292
LS-1752
NSC 3789
NSC-3789
OR341488
SBB012353
ST069326
STL373777
( )-linalool
CHEBI:17580
DSSTox_CID_5502
AK-50127
AN-15757
AN-22986
ANW-37211
Caswell No. 526A
DSSTox_GSID_25502
FCH1115719
LS-97796
SC-74998
BB_NC-0123
DSSTox_RID_77812
MFCD00008906
AI3-00942
DB-062552
KB-179981
RTR-030706
TR-030706
WLN: 1U1XQ1&3UY1&1
( -)-Linalool
(+-)-Linalool
AKOS015901617
BB_NC-00123
EPA Pesticide Chemical Code 128838
Q-201306
2,7-octadiene-6-ol
3,6-octadien-3-ol
BRN 1721488
FEMA No. 2635
FT-0614785
MLS002152908
SMR000112394
78-70-6
I14-13929
2,7-dien-6-ol
3,6-dien-3-ol
Tox21_201658
Tox21_303037
(+/-) LINALOOL
Linalool, >=97%, FCC, FG
CAS-78-70-6
MCULE-2407576698
NCGC00091688-01
NCGC00091688-02
NCGC00091688-03
NCGC00091688-04
NCGC00257060-01
NCGC00259207-01
EINECS 201-134-4
EINECS 204-811-2
EINECS 245-083-6
11024-20-7
22564-99-4
LINALOOL, (+-)-
EC 201-134-4
MolPort-001-783-101
(.+/-.)-Linalool
2,6-Dimethyl-2,7-octadien-6-ol
2,6-Dimethyl-2,7-octadiene-6-ol
2,6-Dimethylocta-2,7-dien-6-ol
3,7-Dimethyl-1,6-octadien-3-ol
3,7-Dimethyl-1,6-octadien-3-ol|
3,7-Dimethylocta-1,6-dien-3-ol
dl-3,7-Dimethyl-3-hydroxy-1,6-octadiene
CU-01000013132-2
WLN: 1Y1&U3XQ1&1U1 -,-
1,6-Octadien-3-ol,3,7-Dimethyl-
3,7-dimethyl-octa-1,6-dien-3-ol
DL -3,7-Dimethyl-3-hydroxy-1,6-octadiene
1,6-Octadien-3-ol, 3,7-dimethyl-
2,7-Octadien-6-ol, 2,6-dimethyl-
0-01-00-00462 (Beilstein Handbook Reference)
(?)-3,7-Dimethyl-1,6-octadien-3-ol
(1)-3,7-Dimethyl-1,6-octadien-3-ol
1, 3,7-dimethyl-, (-)-
(+/-)-3,7-Dimethyl-3-hydroxy-1,6-octadiene
(+/-)-3,7-Dimethyl-1,6-octadien-3-ol
1,6-Octadien-3-ol, 3,7-dimethyl-, (R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3R)-
1,6-Octadien-3-ol, 3,7-dimethyl-, (3S)-
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, (-)-
IUPAC name3,7-dimethylocta-1,6-dien-3-ol
SMILESCC(=CCCC(C)(C=C)O)C
InchiInChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
FormulaC10H18O
PubChem ID6549
Molweight154.253
LogP2.65
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alkenes Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for linalool is 2.15X10-5 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that linalool 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 54 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 20 days(SRC). Linalool's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Linalool exists as a liquid environmentally at standard temperature and pressure, therefore, it is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.159 mm Hg(3).
Literature: (1) Altschuh J et al; Chemosphere 39: 1871-87 (1999) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Li J et al; Environ International 24: 353-58 (1998)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of linalool can be estimated to be 75(SRC). According to a classification scheme(2), this estimated Koc value suggests that linalool is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 20, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.159 mm Hg at 23.5 deg CLi J et al; Environ International 24: 353-358 (1998)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Fragi 25Pn/aErcolini et al., 2009
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiArmillaria Mellean/aMueller et al., 2013
FungiClitocybe OdoraFranceBreheret et al. 1997
FungiHydnum RepandumFranceBreheret et al. 1997
FungiLactarius SalmonicolorFranceBreheret et al. 1997
FungiLepista NudaFranceBreheret et al. 1997
FungiMycena RoseaFranceBreheret et al. 1997
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTricholoma SulfureumFranceBreheret et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Fragi 25Pn/an/a
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
FungiHydnum Repandumforest soilsolvent extraction, headspace, GCMSno
FungiLactarius Salmonicolorforest soilsolvent extraction, headspace, GCMSno
FungiLepista Nudaforest soilsolvent extraction, headspace, GCMSno
FungiMycena Roseaforest soilsolvent extraction, headspace, GCMSno
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace ( using stir bar sorptive extraction )/ GC-MS
FungiTricholoma Sulfureumforest soilsolvent extraction, headspace, GCMSno


4-methylquinoline

Mass-Spectra

Compound Details

Synonymous names
Cincholepidine
gamma-Methylquinoline
Lepidine
MUDSDYNRBDKLGK-UHFFFAOYSA-N
p-Methylquinoline
Lepidene
Lepidin
4-METHYLQUINOLINE
p-methyl quinoline
AC1L1UVN
AC1Q2RAJ
4-Lepidine
ACMC-1AHYH
.gamma.-Methylquinoline
4-methyl quinoline
4-methyl-quinoline
quinol-4-ylmethane
CHEMBL9734
L758
KSC235Q6N
NSC3412
Lepidine (4-Methylquinoline)
SCHEMBL31559
Lepidine, 99%
CTK1D5866
L0024
STR06140
RP20851
4-Methylquinoline, >=99%
CCRIS 2894
HSDB 7153
A22510
A15593
Quinoline, 4-methyl-
HE000809
HE345242
DTXSID7047067
SBB058784
NSC-3412
PS-3771
NSC 3412
M-5284
ZINC1666750
CHEBI:48983
CJ-26989
SC-12713
SC-15612
ST2413199
LS-87752
AJ-29036
DSSTox_GSID_47067
AK-49826
AN-21392
KB-39726
ANW-30727
BR-49826
DSSTox_RID_82083
DSSTox_CID_27067
Lepidine (6CI,8CI)
3S211042
MFCD00006784
3S110963
ZINC01666750
TC-020151
AI3-24277
ST50823863
DB-013319
TX-017072
116169T3O8
AKOS000119150
J-515822
FT-0627792
UNII-116169T3O8
FT-0659357
FT-0083296
BRN 0110926
Z966690984
Tox21_301829
491-35-0
NCGC00184238-02
MCULE-8999201921
NCGC00184238-01
NCGC00256086-01
NCGC00184238-03
NCGC00184238-04
NCGC00184238-05
NCGC00184238-06
NCGC00184238-07
NCGC00184238-08
NCGC00184238-09
NCGC00184238-10
CAS-491-35-0
EINECS 207-734-2
Quinoline, 4-methyl- (9CI)
MolPort-001-781-554
3007-43-0 (hydrochloride)
5-20-07-00389 (Beilstein Handbook Reference)
InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H
IUPAC name4-methylquinoline
SMILESCC1=CC=NC2=CC=CC=C12
InchiInChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3
FormulaC10H9N
PubChem ID10285
Molweight143.189
LogP2.64
Atoms20
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationBicyclo N-Compounds benzenoids pyridines nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
261-263 deg CO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 973
Volatilization
The Henry's Law constant for 4-methylquinoline is estimated as 7.6X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-methylquinoline is expected to be essentially nonvolatile from water surfaces(2). 4-Methylquinoline is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.4X10-3 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) Walton J; Eng Sci Data Item 77019, p. 29 (1977)
Solubility
Slightly soluble in water
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Soluble in ethanol, ether, and acetone.
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Miscible with alcohol and benzene
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 973
Literature: #Soluble in mineral acid; insoluble in alkali
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5 4875
Literature: #In water, 783 mg/liter @ 25 deg C
Literature: Meylan WM et al; Environ Toxicol Chem 15: 100-106 (1996)
Soil Adsorption
The Koc of 4-methylquinoline is estimated as 630(SRC), using a log Kow of 2.61(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-methylquinoline is expected to have low mobility in soil(SRC). The pKa of 4-methylquinoline is 5.67(4), indicating that this compound will partially exist in cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 68 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
6.4X10-3 mm Hg @ 20 deg C /Extrapolated/Walton J; Eng Sci Data Item 77019, p. 29 (1977)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaMyxobacterium Spp.n/aSchulz and Dickschat, 2007
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
BacteriaStigmatella Aurantiaca DW4/3-1n/aDickschat et al., 2005_5
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaMyxobacterium Spp.n/an/a
BacteriaMyxococcus Xanthusn/an/a
BacteriaStigmatella Aurantiacan/an/a
BacteriaStigmatella Aurantiaca DW4/3-1n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


1-(2-aminophenyl)ethanone

Mass-Spectra

Compound Details

Synonymous names
orthoaminoacetophenone
2'aminoacetophenone
ortho-aminoacetophenone
O-AMINOACETOPHENONE
o-Aminoacetylbenzene
GTDQGKWDWVUKTI-UHFFFAOYSA-
GTDQGKWDWVUKTI-UHFFFAOYSA-N
2'-Aminoacetophenone
2'-Amonioacetophenone
o-Acetylaniline
2-acetylphenylamine
o-Amino acetophenone
VNJ
2-Acetylaniline
2'-Aminoacetophenone, analytical standard
o-Aminophenyl methyl ketone
1-acetyl-aminobenzene
2-(methylcarbonyl)benzeneamine
2'-Amino acetophenone
AC1Q1JXJ
5 kaal
6-acetyl-aniline
AC1L1WL5
AC1Q1JG5
KSC270G2N
1-Acetyl-2-aminobenzene
ACMC-209zid
NSC8820
PubChem21792
2'-Aminoacetophenone, >=98%
A0250
CTK1H0326
2'-Aminoacetophenone, 98%
Acetophenone, 2'-amino-
LS10731
RP20208
SCHEMBL309044
STR00923
1-(2'-aminophenyl)ethanone
HSDB 5494
ZINC164490
1-(2-Aminophenyl)ethanone
BBL011560
CHEMBL2251601
CS-D1191
DTXSID4052213
NSC 8820
NSC-8820
OR000728
OR113119
OR113120
OR252193
PS-4579
SBB058825
STL146696
SY001368
ZB008164
CHEBI:91110
M-5202
69Y77091BC
AC-25881
AJ-16178
AK-27106
AN-23660
ANW-50291
BP-21338
BR-27106
DSSTox_GSID_52213
ETHANONE,1-(AMINOPHENYL)-
SC-25871
TRA0069241
1-(2-Aminophenyl)ethanone #
BB_SC-9205
DSSTox_CID_30784
MFCD00007717
ZINC00164490
1-(2-aminophenyl)-ethanone
AI3-04095
AM20060473
DB-014028
ST24032157
ST51038535
TC-139036
UNII-69Y77091BC
AKOS000120944
J-507741
W-105581
Ethanone, 1-(aminophenyl)-
1-(2-amino-phenyl)-ethanone
Tox21_304027
1-(2-aminophenyl)ethane-1-one
551-93-9
1-(2-aminophenyl)-1-ethanone
1-(2-Aminophenyl)Ethan-1-One
Acetophenone, 2'-amino- (8CI)
MCULE-8977994715
NCGC00357236-01
CAS-551-93-9
EINECS 209-002-8
Ethanone, 1-(2-aminophenyl)-
27941-88-4
MolPort-000-145-929
25384-14-9 (hydrochloride)
InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
IUPAC name1-(2-aminophenyl)ethanone
SMILESCC(=O)C1=CC=CC=C1N
InchiInChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
FormulaC8H9NO
PubChem ID11086
Molweight135.166
LogP1.35
Atoms19
Bonds19
H-bond Acceptor2
H-bond Donor1
Chemical ClassificationBenzenoids Ketones Amines nitrogen compounds

mVOC Specific Details

Boiling Point
DegreeReference
BP 250-252 DEG C @ 760 MM HG (SOME DECOMP)Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 68
Solubility
PRACTICALLY INSOL IN WATER; SOL IN ALC
Literature: Budavari, S. (ed.). The Merck Index - Encyclopedia of Chemicals, Drugs and Biologicals. Rahway, NJ: Merck and Co., Inc., 1989., p. 68
Literature: #SOL IN ETHER
Literature: Lide, D.R. (ed). CRC Handbook of Chemistry and Physics. 72nd ed. Boca Raton, FL: CRC Press, 1991-1992., p. 3-22
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaPseudomonas Aeruginosabreath biomarker for the detection of Ps.aeruginosa infections in the cystic fibrosis lungScott-Thomas et al., 2010
BacteriaPseudomonas Aeruginosa Spp.intermediate product in the biosynthesis of quinalozinesfrom respiratory specimensScott-Thomas et al., 2010
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaPseudomonas Aeruginosa PA01nanaBriard et al., 2016
BacteriaBurkholderia Ambifaria LMG 19467Groenhagen et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaMyxococcus Xanthusn/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaPseudomonas AeruginosaColumbia sheep blood agarSPME/GC-MS
BacteriaPseudomonas Aeruginosa Spp.Sheep Blood agar; Columbia Sheep Blood agar; Mueller-Hinton agar; Luria Bertani agar; M9 Minimal Media broth; laboratory tap waterSPME-GC/MSYes
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaPseudomonas Aeruginosa PA01minimal medium/ Brian mediumSPME-GC/MSNo
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt ExtractYes


3-methylbut-2-en-1-ol

Mass-Spectra

Compound Details

Synonymous names
Dimethylallyl alcohol
ASUAYTHWZCLXAN-UHFFFAOYSA-N
gamma-Methylcrotyl Alcohol
Prenol
Prenyl alcohol
AC1Q1NVX
AC1L1WRV
3-Methylcrotyl alcohol
AC1Q77UI
3,3-Dimethylallyl alcohol
KSC271Q5L
ACMC-1AZ43
EBD5438
M0714
CTK1H1855
NE10242
RP18453
3-Methyl-2-butenyl alcohol
ZINC897129
C01390
55MY0HM445
3-methylbut-2-enol
3-Methyl-2-butenol
OR035179
NSC158709
DTXSID2027206
OR113460
3,3-Dimethylallyl alcohol, Prenol
STL163363
CHEMBL3184952
LS-2909
BBL011665
UNII-55MY0HM445
DSSTox_CID_7206
CHEBI:16019
3,3-Dimethylallyl alcohol; Prenyl alcohol
A830750
ANW-32368
KB-70950
SC-77150
TRA0070929
DSSTox_GSID_27206
.gamma.,.gamma.-Dimethylallyl alcohol
AJ-24267
AK-48339
AN-23688
DSSTox_RID_78350
ZINC00897129
MFCD00002916
BB_NC-2261
2-Butenol, 3-methyl
LMFA05000106
NSC 158709
RTR-019627
TR-019627
ST24042313
NSC-158709
3-methyl-2-buten-1ol
J-512892
J-003259
I14-6190
AKOS005716671
FT-0616060
FEMA No. 3647
BRN 1633479
Tox21_202234
Tox21_303419
3-Methyl-2-butene-1-ol
3-Methylbut-2-en-1-ol
556-82-1
2-methyl-2-buten-4-ol
3-METHYL-2-BUTEN-1-OL
MCULE-3984123588
NCGC00259783-01
NCGC00257241-01
NCGC00249194-01
EINECS 209-141-4
CAS-556-82-1
3-methyl-2 -buten-1-ol
Methyl-3-but-2-en-1-ol
3-methyl-but-2-en-1-ol
57643-00-2
135146-66-6
MolPort-001-793-102
2-Buten-1-ol, 3-methyl-
3-Methyl-2-buten-1-ol, 99%
3-Methyl-2-buten-1-ol, >=98%, FG
4-01-00-02129 (Beilstein Handbook Reference)
InChI=1/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H
IUPAC name3-methylbut-2-en-1-ol
SMILESCC(=CCO)C
InchiInChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
FormulaC5H10O
PubChem ID11173
Molweight86.134
LogP0.84
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlkenes Alcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaSalinispora Tropica CNB-440namarine sedimentGroenhagen et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
BacteriaStaphylococcus Xylosusn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaSalinispora Tropica CNB-440seawater-based A1GC/MS


3-methylbut-3-en-1-ol

Mass-Spectra

Compound Details

Synonymous names
Isobutenylcarbinol
Methallylcarbinol
Isopropenylethyl alcohol
isopentenyl alcohol
Methallyl carbinol
Isoprenol
CPJRRXSHAYUTGL-UHFFFAOYSA-N
3-Isopentenyl alcohol
KJ25C8CPFA
AC1L20SH
UNII-KJ25C8CPFA
AC1Q1J51
Delta(3)-isopentenyl alcohol
M0726
CTK2H8203
NE10247
3-methyl-3-butenyl alcohol
3-methyl-3-butenol
DTXSID4052506
NSC122673
OR035180
STL146351
BBL027415
CHEMBL3561140
ZINC1712065
CHEBI:62898
ACMC-209p31
A838675
ANW-36779
SC-28771
LS-47241
DSSTox_GSID_52506
TL8005214
LMFA05000107
ZINC01712065
MFCD00002933
DSSTox_CID_31079
BB_NC-2269
NSC 122673
NSC-122673
TR-024456
RTR-024456
2-methyl-1-buten-4ol
I14-6195
AKOS005721136
FT-0616079
2-methyl-4-hydroxy-1-butene
2-methyl-4-hydroxybut-1-ene
3-methyl-3-butene-1-ol
Tox21_303733
EN300-94630
3-Methylbut-3-en-1-ol
763-32-6
3-METHYL-3-BUTEN-1-OL
2-Methyl-1-buten-4-ol
NCGC00357042-01
CAS-763-32-6
EINECS 212-110-8
Methyl-3-but-3-en-1-ol
3-methyl-but-3-en-1-ol
MolPort-003-926-226
3-Buten-1-ol, 3-methyl-
3-Methyl-3-buten-1-ol, >=97%
3-Methyl-3-buten-1-ol, 97%
3-Methyl-3-buten-1-ol, purum, >=98.0% (GC)
IUPAC name3-methylbut-3-en-1-ol
SMILESCC(=C)CCO
InchiInChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
FormulaC5H10O
PubChem ID12988
Molweight86.134
LogP0.74
Atoms16
Bonds15
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationAlkenes Alcohols

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
BacteriaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al., 2011
BacteriaStreptomyces ántibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Albidoflavus AMI 246n/aSchoeller et al., 2002
BacteriaStreptomyces Albus IFO 13014n/aSchoeller et al., 2002
BacteriaStreptomyces Antibioticus CBS 659.68n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor ATCC 21666n/aSchoeller et al., 2002
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Diastatochromogenes IFO 13814n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus DSM 40091n/aSchoeller et al., 2002
BacteriaStreptomyces Murinus NRRL 8171n/aSchoeller et al., 2002
BacteriaStreptomyces Olivaceus ETH 7437n/aSchoeller et al., 2002
BacteriaStreptomyces Rishiriensis AMI 224n/aSchoeller et al., 2002
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/aSchoeller et al., 2002
FungiAspergillus Ornatusn/aMeruva et al., 2004
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
BacteriaStaphylococcus Xylosusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Albusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno
BacteriaStaphylococcus Sciuri868 liquid mediumSPME-GC/MS
BacteriaStreptomyces ántibioticus CBS 659.68n/an/a
BacteriaStreptomyces Albidoflavus AMI 246n/an/a
BacteriaStreptomyces Albus IFO 13014n/an/a
BacteriaStreptomyces Antibioticus CBS 659.68Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Coelicolor ATCC 21666n/an/a
BacteriaStreptomyces Coelicolor DSM 40233n/an/a
BacteriaStreptomyces Diastatochromogenes IFO 13814n/an/a
BacteriaStreptomyces Griseus ATCC 23345n/an/a
BacteriaStreptomyces Griseus IFO 13849n/an/a
BacteriaStreptomyces Hirsutus ATCC 19773n/an/a
BacteriaStreptomyces Hirsutus ETH 1666n/an/a
BacteriaStreptomyces Murinus DSM 40091n/an/a
BacteriaStreptomyces Murinus NRRL 8171n/an/a
BacteriaStreptomyces Olivaceus ETH 7437n/an/a
BacteriaStreptomyces Rishiriensis AMI 224n/an/a
BacteriaStreptomyces Thermoviolaceus CBS 111.62n/an/a
FungiAspergillus OrnatusPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiAspergillus Versicolor TiraboschiDG18GC/MS
BacteriaStaphylococcus Xylosusn/an/a
BacteriaStreptomyces Albusn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a


6-methylheptan-2-one

Mass-Spectra

Compound Details

Synonymous names
DPLGXGDPPMLJHN-UHFFFAOYSA-N
DPLGXGDPPMLJHN-UHFFFAOYSA-
Methyl isohexyl ketone
Methyl 4-Methylpentyl Ketone
Methyl 4-methylpentyl ketone|
AC1L220C
5697AC
M0700
CTK3I7994
2-Methyl-6-heptanone
NE19956
ACMC-209ri4
NSC39665
6-Methylheptan-2-one
SCHEMBL130602
6-METHYL-2-HEPTANONE
N203Q7UI56
AK116690
OR037481
DTXSID7061302
LP022274
UNII-N203Q7UI56
ZINC1671497
6-Methyl-2-heptanone, AldrichCPR
6-methyl-heptan-2-one
AB1008387
ANW-39914
NSC-39665
NSC 39665
AJ-29215
LMFA12000041
MFCD00026527
KB-249181
TR-033116
AKOS009157571
W-109100
FT-0621212
2-Heptanone, 6-methyl-
928-68-7
MCULE-7256575819
EINECS 213-179-7
MolPort-003-913-787
InChI=1/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
IUPAC name6-methylheptan-2-one
SMILESCC(C)CCCC(=O)C
InchiInChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h7H,4-6H2,1-3H3
FormulaC8H16O
PubChem ID13572
Molweight128.215
LogP2.43
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones ketone

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Vesicolorcompost Fischer et al. 2016
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aHoeckelmann et al., 2004
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCyanobacterian/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS


5-methylheptan-2-one

Mass-Spectra

Compound Details

Synonymous names
WYDAUGNQLUXTFB-UHFFFAOYSA-N
AC1L1GG7
CTK0I0105
5-METHYL-2-HEPTANONE
5-methylheptan-2-one
SCHEMBL408474
OR031520
5-methyl-heptan-2-one
KB-43710
LMFA12000050
AKOS011384478
2-Heptanone, 5-methyl-
FT-0692773
Z2380469137
18217-12-4
MolPort-013-812-341
IUPAC name5-methylheptan-2-one
SMILESCCC(C)CCC(=O)C
InchiInChI=1S/C8H16O/c1-4-7(2)5-6-8(3)9/h7H,4-6H2,1-3H3
FormulaC8H16O
PubChem ID28965
Molweight128.215
LogP2.43
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS


(methyltetrasulfanyl)methane

Compound Details

Synonymous names
methyldisulfanyldisulfanyl-methane
dimethyltetrasulfane
Dimethyl pertetrasulfide
Dimethyl tetrasulphide
Dimethyl tetrasulfide
(methyltetrasulfanyl)methane
NPNIZCVKXVRCHF-UHFFFAOYSA-N
Tetrasulfide, dimethyl
1,4-Dimethyltetrasulfane
1,4-Dimethyltetrasulfide
AC1L2Y8C
AC1Q7ED4
1,4-Dimethyltetrasulfane #
CTK1G9074
SCHEMBL565279
DTXSID0063997
OR287835
OR041598
AM806645
A831505
KB-50078
AN-19149
C-51300
I09-0133
AKOS006282487
5756-24-1
EINECS 227-278-8
85931-55-1
IUPAC name(methyltetrasulfanyl)methane
SMILESCSSSSC
InchiInChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
FormulaC2H6S4
PubChem ID79828
Molweight158.31
LogP2.54
Atoms12
Bonds11
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides thioethers sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAMI 386nabreathing zone of a waste collection workerWilkins, 1996
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
BacteriaPseudomonas Frederiksbergensis S04naphyllosphere of field-grown potato plantsHunziker et al., 2015
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Coelicolor DSM 40233n/aSchoeller et al., 2002
BacteriaStreptomyces Griseusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Griseus ATCC 23345n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus IFO 13849n/aSchoeller et al., 2002
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
BacteriaStreptomyces Hirsutus ATCC 19773n/aSchoeller et al., 2002
BacteriaStreptomyces Hirsutus ETH 1666n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus ATCC 27438n/aSchoeller et al., 2002
BacteriaStreptomyces Hygroscopicus IFO 13255n/aSchoeller et al., 2002
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
BacteriaStreptomyces Spp.n/aSchulz and Dickschat, 2007
BacteriaTsukamurella Sp. AD106nanaTyc et al., 2015
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAMI 386Nutrient agar CM3 + 50mg/l actidioneGC/MS
BacteriaMyxococcus Xanthusn/an/a
BacteriaPseudomonas Frederiksbergensis S04LB mediumGC/MSYes
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Coelicolor DSM 40233Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseusn/an/a
BacteriaStreptomyces Griseus ATCC 23345Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus IFO 13849Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
BacteriaStreptomyces Hirsutus ATCC 19773Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hirsutus ETH 1666Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus ATCC 27438Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Hygroscopicus IFO 13255Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MS
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
BacteriaStreptomyces Spp.n/an/a
BacteriaTsukamurella Sp. AD106Tryptic soy broth agarGC/MS-Q-TOFNo
BacteriaMyxobacterium Spp.n/an/a
BacteriaStreptomycesYPD agarGCxGC-TOFMSno


S-methyl Benzenecarbothioate

Mass-Spectra

Compound Details

Synonymous names
methylthiobenzoate
thiobenzoic acid methylthioester
methylthiobenzoic acid
METHYLSULFANYL-PHENYL-METHANONE
S-Methyl benzenecarbothioate
methyl thiobenzoate
RQVWTMCUTHKGCM-UHFFFAOYSA-N
thiobenzoic acid methyl ester
S-Ethyl benzothioate
S-Methyl benzenecarbothioate #
S-methyl benzothioate
S-Methyl thiobenzoate
Benzenecarbothioicacid, S-methyl ester
TV2YT5FVUQ
UNII-TV2YT5FVUQ
(METHYLSULFANYL)(PHENYL)METHANONE
Thiobenzoic acid S-methyl ester
Benzenecarbothioic acid, S-methyl ester
AC1Q68RV
AC1L2YL7
(S)-Methyl thiobenzoate
CTK5A9665
SCHEMBL812709
ZINC401997
OR291024
OR040521
DTXSID20207978
ZINC00401997
AKOS024340621
Benzoic acid, thio-, S-methyl ester
MCULE-9793142271
5925-68-8
EINECS 227-656-2
IUPAC nameS-methyl benzenecarbothioate
SMILESCSC(=O)C1=CC=CC=C1
InchiInChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
FormulaC8H8OS
PubChem ID80024
Molweight152.21
LogP2.73
Atoms18
Bonds18
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationThioesters Benzenoids sulfur compounds

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


(methylpentasulfanyl)methane

Compound Details

Synonymous names
dimethylpentasulphide
dimethylpentasulfane
Dimethyl perpentasulfide
Dimethyl pentasulfide
Dimethyl pentasulphide
(methylpentasulfanyl)methane
HFHOSCCMQJJVKR-UHFFFAOYSA-N
Pentasulfide, dimethyl
AC1Q7EDD
1,5-Dimethylpentasulfane #
AC1L321Q
CTK2H7507
OR047694
OR334430
SCHEMBL2593497
DTXSID20223532
7330-31-6
EINECS 230-823-2
IUPAC name(methylpentasulfanyl)methane
SMILESCSSSSSC
InchiInChI=1S/C2H6S5/c1-3-5-7-6-4-2/h1-2H3
FormulaC2H6S5
PubChem ID81772
Molweight190.37
LogP3.13
Atoms13
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationSulfides thioethers sulfur compounds

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


4,8-dimethylnona-1,3,7-triene

Compound Details

Synonymous names
LUKZREJJLWEWQM-UHFFFAOYSA-N
AC1L2V0A
CTK4E2791
CTK8D5270
AKOS028114475
Z2583476121
EINECS 257-509-8
4,8-Dimethylnona-1,3,7-triene
MolPort-006-129-585
1,3,7-Nonatriene,4,8-dimethyl-, (3E)-
IUPAC name4,8-dimethylnona-1,3,7-triene
SMILESCC(=CCCC(=CC=C)C)C
InchiInChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3
FormulaC11H18
PubChem ID103555
Molweight150.265
LogP3.92
Atoms29
Bonds28
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


3,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene

Compound Details

Synonymous names
ZLCRBFJQCPQSGZ-UHFFFAOYSA-N
AC1L4F6Y
CTK2H7947
2-Methyl-2-bornene
OR291679
OR333499
72540-93-3
3,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene
1,2,7,7-Tetramethylbicyclo[2.2.1]hept-2-ene #
Bicyclo(2.2.1)hept-2-ene, 1,2,7,7-tetramethyl-
Bicyclo[2.2.1]hept-2-ene, 1,2,7,7-tetramethyl-, (1S,4R)-
IUPAC name3,4,7,7-tetramethylbicyclo[2.2.1]hept-2-ene
SMILESCC1=CC2CCC1(C2(C)C)C
InchiInChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3
FormulaC11H18
PubChem ID155902
Molweight150.265
LogP3.1
Atoms29
Bonds30
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Bicyclo

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaNannocystis Exedens Na E485n/aDickschat et al., 2007
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiPenicillium Cyclopiumcompost Fischer et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaNannocystis Exedens Na E485n/an/a
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiPenicillium Cyclopiumyest extract sucroseTenax/GC-MSno


(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

Compound Details

Synonymous names
Absinthol
THUJONE
Thujon
alpha-Thujone
dl-Thujone
l-Thujone
AC1Q1NPJ
racemic 3-Isothujone
AC1L65FD
R0SQ9G0DU5
GTPL5344
ALPHA- -THUJONE
UNII-86HK1QRJ4K component USMNOWBWPHYOEA-MRTMQBJTSA-N
UNII-R0SQ9G0DU5
SCHEMBL122447
HMS3039B05
CHEBI:9577
CCRIS 8582
C09906
DTXSID3026148
LS-2152
CHEMBL1444078
OR040613
OR282791
ZINC4098408
DSSTox_CID_6148
AN-21370
NSC 93742
DSSTox_GSID_40774
DSSTox_GSID_26148
(-)-alpha-thujone
alpha-(-)-Thujone
MFCD00001313
DSSTox_RID_79595
DSSTox_RID_78036
(+-)-Isothujone
LS-153761
(-)-|A-Thujone
(-)-alpha,beta-Thujone
(-)-3-Isothujone
SMR000568469
MLS001065588
BRN 4660369
(-)-3-thujanone
LMPR0102120019
Tox21_301840
Tox21_200868
Isothujone, (-)-
546-80-5
NCGC00091438-02
NCGC00091438-01
NCGC00164360-01
NCGC00255622-01
NCGC00258422-01
EINECS 208-912-2
CAS-546-80-5
59573-80-7
3-Thujanone, (-)-
MolPort-001-793-638
CAS-76231-76-0
3-Thujanone, (+-)-
(1S,4R,5R)-thujan-3-one
(1S,4R,5R)-(-)-3-thujanone
(-)-alpha-Thujone, >=96.0% (GC)
3-Thujanone, (1S,4R,5R)-(-)-
(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one
(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one
(1R,2R,5S)-2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-3-one
(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one
[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)- (9CI)
Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-
IUPAC name(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
SMILESCC1C2CC2(CC1=O)C(C)C
InchiInChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1
FormulaC10H16O
PubChem ID261491
Molweight152.237
LogP2.28
Atoms27
Bonds28
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationTerpenes Ketones Bicyclo

mVOC Specific Details

Boiling Point
DegreeReference
203 deg CLewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1241
Volatilization
The Henry's Law constant for alpha,beta-thujone is estimated as 1.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that alpha,beta-thujone 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 3 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 26 days(SRC). alpha,beta-Thujone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha,beta-Thujone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.45 mm Hg(SRC), determined from a fragment constant method(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) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Solubility
In water, 407 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Practically insoluble in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739
Literature: #Soluble in alcohol and many organic solvents
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha,beta-thujone can be estimated to be 390(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha,beta-thujone is expected to have very moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.449 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiGanoderma LucidumnaGC/MSNo
BacteriaStreptomyces Caviscabiesn/an/a


(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene

Compound Details

Synonymous names
delta-Amorphene
DELTA-CADINENE
AC1L9ADP
C6H8P2
6614AB
X3450
CHEMBL445759
7848KI47OS
C06394
AK110299
ZINC8220462
UNII-7848KI47OS
CHEBI:15385
DTXSID70858792
AJ-57371
(+)-delta-Cadinene
AKOS016008860
(1S,8aR)-delta-cadinene
(+)-D-Cadinene
LMPR0103330001
483-76-1
Cadina-1(10),4-diene
(1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene
(1S,8aR)-1-isopropyl-4,7-di-methyl-1,2,3,5,6,8a-hexahydronaphthalene
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
(1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene
IUPAC name(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILESCC1=CC2C(CCC(=C2CC1)C)C(C)C
InchiInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
FormulaC15H24
PubChem ID441005
Molweight204.357
LogP4.4
Atoms39
Bonds40
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Bicyclo

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiArmillaria Mellean/aMueller et al., 2013
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPholiota Squarrosan/aMueller et al., 2013
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
FungiLaccaria Bicolor S238NnanaDitengou et al., 2015
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiAspergillus UstusPolizzi et al., 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiFomitopsis PinicolanaGC/MSNo
FungiGanoderma LucidumnaGC/MSNo
FungiLaccaria Bicolor S238Nmodified Pachlewski mediumcapillary gas chromatography, GC/MSYes
FungiPiptoporus BetulinusnaGC/MSNo
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Citreusn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS


4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

Mass-Spectra

Compound Details

Synonymous names
Epicubenol
COGPRPSWSKLKTF-UHFFFAOYSA-N
Cubenol
AC1LAT85
1-epi-Cubenol
4-Muurolen-1-ol
OR092197
(-)-Cubenol
SCHEMBL14350491
10.beta.H-Cadin-4-en-1-ol
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol
4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol
1-Isopropyl-4,7-dimethyl-1,3,4,5,6,8a-hexahydro-4a(2H)-naphthalenol-, [1S-(1.alpha.,4.beta.,4a.beta.,8a.alpha.)]-
4a(2H)-Naphthalenol, 1,3,4,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4beta,4aalpha,8aalpha))-
IUPAC name4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
SMILESCC1CCC(C2C1(CCC(=C2)C)O)C(C)C
InchiInChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3
FormulaC15H26O
PubChem ID519857
Molweight222.372
LogP3.69
Atoms42
Bonds43
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alcohols Alkenes

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aDickschat et al., 2005_6
BacteriaChondromyces Crocatus Cm C5n/aDickschat et al., 2005_6
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
FungiFomitopsis PinicolanaGC/MSNo
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo


1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene

Mass-Spectra

Compound Details

Synonymous names
Epizonarene
FIAKMTRUEKZMNO-UHFFFAOYSA-N
AC1LC6UO
4,6-Cadinadiene
CTK8I6853
4-Isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene
4-Isopropyl-1,6-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene #
1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
IUPAC name1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
SMILESCC1CCC(=C2C1CCC(=C2)C)C(C)C
InchiInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3
FormulaC15H24
PubChem ID595385
Molweight204.357
LogP4.4
Atoms39
Bonds40
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Bicyclo

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiArmillaria Mellean/aMueller et al., 2013
FungiLaccaria Bicolor S238NnanaDitengou et al., 2015
FungiPholiota Squarrosan/aMueller et al., 2013
FungiVerticillium Longisporumn/aMueller et al., 2013
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaChondromyces Crocatus Cm C2n/aSchulz et al., 2004
BacteriaChondromyces Crocatus Cm C5n/aSchulz et al., 2004
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLaccaria Bicolor S238Nmodified Pachlewski mediumcapillary gas chromatography, GC/MSYes
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
BacteriaChondromyces Crocatusn/an/a
BacteriaChondromyces Crocatus Cm C2n/an/a
BacteriaChondromyces Crocatus Cm C5n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


(2E)-3,7-dimethylocta-2,6-dien-1-ol

Mass-Spectra

Compound Details

Synonymous names
GERANIOL
GLZPCOQZEFWAFX-JXMROGBWSA-N
GLZPCOQZEFWAFX-UHFFFAOYSA-N
Neraniol
Geraniol alcohol
Geranyl alcohol
Guaniol
Lemonol
Meranol
racemic Geraniol
beta-Geraniol
Geraniol Extra
trans-Geraniol
AC1LCUHT
Geraniol, analytical standard
t-geraniol
AC1Q7BUA
2E-geraniol
Geraniol 98
Geraniol (natural)
.beta.-Geraniol
GTPL2467
CHEMBL25719
NCI9279
NSC9279
SCHEMBL19824
SCHEMBL19826
(E)-Geraniol
G0027
Geraniol (E)
Geraniol, 98%
HMS500J15
HSDB 484
(E)-Nerol
NSC46105
RP21876
C01500
CCRIS 7243
HMS1921H17
L837108USY
SPECTRUM1501132
AK109284
DTXSID8026727
Jsp000567
LP066354
LS-2765
LS-2977
NSC 9279
NSC-9279
SBB007719
A834344
CHEBI:17447
CHEBI:24221
DSSTox_CID_6727
UNII-L837108USY
ZINC1529210
AJ-26579
AN-22418
BSPBio_002919
CCG-37618
CJ-05167
DSSTox_GSID_26727
EBD2761143
FCH2256423
FCH3409296
FCH4510642
KB-52242
NSC-46105
SC-22671
SC-79539
BDBM50037023
DSSTox_RID_78202
MFCD00002917
NCGC00013095
Spectrum5_001513
ZINC01529210
AI3-00206
AI3-28202
RTR-001237
ST24026345
ST50824486
TR-001237
3,7-Dimethyloctan-1-ol, tetradehydro derivative
AKOS009031393
EPA Pesticide Chemical Code 597501
Epitope ID:181525
I14-6948
Q-201154
2,6-octadien-8-ol
3,6-octadien-1-ol
BRN 1722456
FEMA No. 2507
FEMA No. 2770
IDI1_000193
Geraniol, natural, >=97%, FG
I14-17819
LMPR0102010016
3,7-Dimethyl-2,6-octadienol
BBV-34551455
Tox21_110010
Tox21_202386
Tox21_300136
trans-3,6-octadien-1-ol
106-24-1
624-15-7
cis-3,6-octadien-1-ol
Geraniol, >=97%, FCC, FG
WLN: Q2UY1&3UY1&1 -T
8007-13-4
Geraniol, Vetec(TM) reagent grade, 97%
NCGC00013095-01
NCGC00013095-02
NCGC00013095-03
NCGC00013095-04
NCGC00013095-05
NCGC00013095-06
NCGC00013095-07
NCGC00013095-08
NCGC00013095-10
NCGC00094905-01
NCGC00094905-02
NCGC00094905-03
NCGC00094905-04
NCGC00094905-05
NCGC00253926-01
NCGC00259935-01
CAS-106-24-1
EINECS 203-377-1
EINECS 203-378-7
EINECS 210-831-2
EINECS 269-750-6
68311-14-8
SR-05000002389
Tox21_110010_1
MolPort-001-769-751
2,6-Dimethyl-2,6-octadien-8-ol
3,7-Dimethyl-2,6-octadien-1-ol
3,7-dimethylocta-2,6-dien-1-ol
1-Octanol, 3,7-dimethyl-, tetradehydro deriv.
3,7-dimethyl-trans-2,6-octadiene-1-ol
2,6-Dimethyl-trans-2,6-octadien-8-ol
3,7-Dimethyl-trans-2,6-octadien-1-ol
SR-05000002389-1
trans-2,6-Dimethyl-2,6-octadien-8-ol
trans-3,7-Dimethyl-2,6-octadien-1-ol
2, 3,7-dimethyl-, trans-
WLN: Q2UY1 & 3UY1 & 1-C
WLN: Q2UY1 & 3YU1 & 1-Z
trans-3,7-Dimethyl octa-2,6-dien-1-ol
2-trans-3,7-dimethyl-2,6-octadiene-1-ol
(E)-3,7-dimethyl-2,6octadien-1-ol
2-trans-3,7-Dimethyl-2,6-octadien-1-ol
2,6-Octadien-1-ol, 3,7-dimethyl-
2, 3,7-dimethyl-,(Z)-
4-01-00-02277 (Beilstein Handbook Reference)
(E)-3,7-Dimethyl-2,6-octadien-1-ol
(E)-3,7-Dimethylocta-2,6-dien-1-ol
2, 3,7-dimethyl-, (E)-
2, 3,7-dimethyl-, (Z)-
BRD-K03568070-001-01-1
(2E)-3,7-dimethyl-1-octa-2,6-dienol
(2E)-3,7-Dimethyl-2,6-octadien-1-ol
(2E)-3,7-dimethylocta-2,6-dien-1-ol
(E)-3,7-dimethyl-octa-2,6-dien-1-ol
Octadien-1-ol, 3,7-dimethyl-, (E)-
(2E)-3,7-Dimethyl-2,6-octadien-1-ol #
2,6-Octadien-1-ol, 3,7-dimethyl-, trans-
2,6-Octadien-1-ol,3,7-Dimethyl-,(E)-
3,7-Dimethyl-2,6-octadien-1-ol, (E)-
3,7-Dimethyl-2,6-octadien-1-ol, (Z)-
A884F9B1-42B7-4350-ACC7-8E71E86A9943
2,6-Octadien-1-ol, 3,7-dimethyl-, (E)-
2,6-OCTADIEN-1-OL; 3,7-DIMETHYL-; (E)-
2,6-Octadien-1-ol, 3,7-dimethyl-, (2E)-
InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7
IUPAC name(2E)-3,7-dimethylocta-2,6-dien-1-ol
SMILESCC(=CCCC(=CCO)C)C
InchiInChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
FormulaC10H18O
PubChem ID637566
Molweight154.253
LogP2.5
Atoms29
Bonds28
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alkenes Alcohols

mVOC Specific Details

Volatilization
The Henry's Law constant for geraniol is estimated as 1.15X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 3.0X10-2 mm Hg(1), and water solubility, 100 mg/L(2). This Henry's Law constant indicates that geraniol 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 3 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 34 days(SRC). Geraniol's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Geraniol is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. 6th ed., New York, NY: McGraw-Hill (1984) (2) Chem Inspect Test Inst; Biodegradation and Bioaccumulation Data of Existing Chemicals Based on the CSCL Japan; Published by Japan Chemical Industry Ecology-Toxicology & Information Center. ISBN 4-89074-101-1 (1992) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of geraniol can be estimated to be 90(SRC). According to a classification scheme(2), this estimated Koc value suggests that geraniol is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 2, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.0X10-2 mm Hg at 25 deg C (est)Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. 6th ed., New York, NY: McGraw-Hill (1984)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaNannocystis Exedens Na EB37n/aDickschat et al., 2007
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/aDickschat et al., 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Citreusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiGleophyllum OdoratumnaSachsenwald near HamburgRösecke et al., 2000
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaNannocystis Exedens Na EB37n/an/a
BacteriaNannocystis Exedens Subsp. Cinnabarina Na C29n/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Citreusn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiGleophyllum OdoratumnaGC/MSNo


(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene

Mass-Spectra

Compound Details

Synonymous names
CALAMENENE
PGTJIOWQJWHTJJ-STQMWFEESA-N
cis-Calamenene
AC1O57ER
(Z)-calamenene
CTK1D6110
ZINC85880350
Cadina-1,3,5-triene
IT SHOULD BE NOTED THAT cis-calamenene is eluted late vs trans-calamenene
(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S-cis)-
IUPAC name(1S,4S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC1CCC(C2=C1C=CC(=C2)C)C(C)C
InchiInChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
FormulaC15H22
PubChem ID6429077
Molweight202.341
LogP5.24
Atoms37
Bonds38
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Benzenoids Bicyclo

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiArmillaria Mellean/aMueller et al., 2013
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPholiota Squarrosan/aMueller et al., 2013
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


Compound Details

Synonymous names
(?)-Kelsoene
CHEMBL400313
345910-50-1
IUPAC name
SMILESCC1CCC2C1C(C3C2(CC3)C)C(=C)C
InchiInChI=1S/C15H24/c1-9(2)13-12-7-8-15(12,4)11-6-5-10(3)14(11)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-/m1/s1
FormulaC15H24
PubChem ID10726904
Molweight204.357
LogP4.15
Atoms39
Bonds41
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Tricyclo

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a


(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene

Compound Details

Synonymous names
Muurolene
alpha-Muurolene
B1-Cadinene
C20272
CHEBI:64797
(+)-alpha-muurolene
DTXSID90144629
10208-80-7
(1S,4aS,8aR)-1-isopropyl-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene
(1S,4aS,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,4a,5,6,8a-hexahydronaphthalene
Naphthalene, 1,2,4a,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-(1alpha,4aalpha,8aalpha))-
IUPAC name(1S,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
SMILESCC1=CC2C(CC1)C(=CCC2C(C)C)C
InchiInChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1
FormulaC15H24
PubChem ID12306047
Molweight204.357
LogP4.45
Atoms39
Bonds40
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Alkenes Bicyclo

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiAspergillus Vesicolorcompost Fischer et al. 2041
FungiLaccaria Bicolor S238NnanaDitengou et al., 2015
FungiPenicillium Glabrumcompost Fischer et al. 2041
BacteriaChondromyces Crocatusn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Caviscabiesn/aSchulz and Dickschat, 2007
BacteriaStreptomyces Sp. GWS-BW-H5.n/aDickschat et al., 2005_2
FungiAspergillus UstusPolizzi et al., 2012
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiFomitopsis PinicolanaGermanyRösecke et al., 2000
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiAspergillus Vesicoloryest extract sucroseTenax/GC-MSno
FungiLaccaria Bicolor S238Nmodified Pachlewski mediumcapillary gas chromatography, GC/MSYes
FungiPenicillium Glabrumyest extract sucroseTenax/GC-MSno
BacteriaChondromyces Crocatusn/an/a
BacteriaStreptomyces Caviscabiesn/an/a
BacteriaStreptomyces Sp. GWS-BW-H5.n/an/a
FungiAspergillus Ustusmalt extract agar (MEA), wallpaper, plasterboardSPME/GC-MS
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiFomitopsis PinicolanaGC/MSNo
FungiSpongiporus LeucomallellusnaGC/MSNo