Results for:
Species: Calothrix sp.

3-methyl-1H-indole

Mass-Spectra

Compound Details

Synonymous names
3-METHYLINDOLE
3-Methyl-1H-indole
Skatole
83-34-1
Scatole
Skatol
1H-Indole, 3-methyl-
beta-Methylindole
Indole, 3-methyl-
3-MI
3-methyl indole
3-Methyl-4,5-benzopyrrole
FEMA No. 3019
CCRIS 8961
NSC 122024
HSDB 3511
EINECS 201-471-7
.beta.-Methylindole
UNII-9W945B5H7R
SKATOLUM
CHEBI:9171
DTXSID8021775
AI3-24372
9W945B5H7R
MFCD00005627
NSC-122024
DTXCID601775
3-methylindole (skatole)
NCGC00167540-01
Skatole, >=98%
3 Methylindole
CAS-83-34-1
SMR000677925
b-Methylindole
3-methyl-indole
3-?Methylindole
3-methyl-1H-indol
16alpha-Hydroxycortisol
SKATOLUM [HPUS]
3-Methylindole, 98%
SKATOLE [FHFI]
SKATOLE [MI]
bmse000516
SCHEMBL5396
MLS001332537
MLS001332538
WLN: T56 BMJ D1
3-METHYLINDOLE [HSDB]
CHEMBL1329793
HMS2233B05
HMS3371O13
3-Methylindole, analytical standard
BCP00912
Tox21_112537
AM1199
NSC122024
s4959
STK033388
AKOS005254880
Tox21_112537_1
CCG-214598
CG-0502
CS-W007355
HY-W007355
MCULE-8593828076
SB14956
NCGC00167540-03
AC-13010
DB-011225
M0347
NS00013192
EN300-41009
N-TERT-BUTYLBENZENESULFINIMIDOYLCHLORIDE
A15835
C08313
M-3898
P10013
AP-065/40182778
Q412281
BRD-K73824630-001-03-2
Z415653134
InChI=1/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H
Microorganism:

Yes

IUPAC name3-methyl-1H-indole
SMILESCC1=CNC2=CC=CC=C12
InchiInChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
FormulaC9H9N
PubChem ID6736
Molweight131.17
LogP2.6
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor1
Chemical Classificationbenzenoids nitrogen compounds heterocyclic compounds aromatic compounds
CHEBI-ID9171
Supernatural-IDSN0469144

mVOC Specific Details

Boiling Point
DegreeReference
265-266 DEG C @ 755 MM HGBudavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 1468
Volatilization
The Henry's Law constant for 3-methylindole is estimated as 2.1X10-6 atm-cu m/mole(SRC) from its extrapolated value for vapor pressure, 0.005 mm Hg(1), and experimental water solubility, 498 mg/l(2). This value indicates that 3-methylindole will volatilize from water surfaces(3,SRC). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec) is estimated as approximately 20 days(3,SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec) is estimated as approximately 148 days(3,SRC). 3-Methylindole's Henry's Law constant(1,2,SRC) indicates that volatilization from moist soil surfaces will not be important(SRC).
Literature: (1) Perry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. NY,NY: Mcgraw-Hill 6th ed (1984) (2) Pearlman RS et al; J Chem ref Data 13: 555-562 (1984) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 3-methylindole is estimated as approximately 600(SRC), using an experimental log Kow of 2.60(1,SRC) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that 3-methylindole has low mobility in soil(SRC). The value of Koc may be influenced by the pH of the soil for this compound due to the basic nature of the amine group(SRC).
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington DC: Amer Chem Soc (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: 23 (1983)
Vapor Pressure
PressureReference
0.0055 mm HgPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical data. NY, NY: McGraw-Hill 6th ed (1984)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANADevaraj et al. 2018
ProkaryotaEscherichia ColiNANAJünger et al. 2012
ProkaryotaCalothrix Sp.It induces the formation of myxospores in Stigmatella aurantiaca.NASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiTSATD/GC-MSno
ProkaryotaEscherichia ColiColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaCalothrix Sp.n/an/ano


2-methylphenol

Mass-Spectra

Compound Details

Synonymous names
o-cresol
2-Methylphenol
95-48-7
Orthocresol
2-hydroxytoluene
2-Cresol
Phenol, 2-methyl-
o-methylphenol
o-Cresylic acid
o-Oxytoluene
o-Toluol
1-Hydroxy-2-methylbenzene
ortho-cresol
o-Hydroxytoluene
o-Methylphenylol
o-Kresol
Cresol, ortho-
Cresol, o-
2-Hydroxy-1-methylbenzene
o-Kresol [German]
2-methyl-phenol
Cresol, o-isomer
FEMA No. 3480
1-Methyl-2-hydroxybenzene
NSC 23076
o-Cresol-d3
YW84DH5I7U
DTXSID8021808
CHEBI:28054
2-methyl phenol
MFCD00002226
NSC-23076
NSC-36809
TOLUENE,2-HYDROXY (ORTHO-CRESOL)
o-Cresol [UN2076] [Poison, Corrosive]
2-Methylphenol; o-Cresol
WLN: QR B1
DTXCID901808
hydroxy toluene
CAS-95-48-7
Orthocresol [NF]
CCRIS 646
HSDB 1813
EINECS 202-423-8
UNII-YW84DH5I7U
ortho cresol
Methyl phenol
2-methyiphenol
AI3-00137
JZ0
O-Cresol,(S)
Carvacrol derivative, 9
O-CRESOL [FHFI]
O-CRESOL [INCI]
o-Cresol, >=99%
O-CRESOL [MI]
ORTHOCRESOL [HSDB]
bmse000433
EC 202-423-8
2-Methylphenol (o-cresol)
ortho-cresol,2-methylphenol
SCHEMBL16002
MLS002454426
o-Cresol, analytical standard
BIDD:ER0677
CHEMBL46931
DTXSID00185629
DTXSID40165844
2-Hydroxytoluene; 2-Methylphenol
BDBM248166
HMS2268O24
ORTHOCRESOL [USP IMPURITY]
o-Cresol, for synthesis, 99.3%
2-Methylphenol, analytical standard
NSC23076
NSC36809
Tox21_202305
Tox21_300021
STL194295
o-Cresol, ReagentPlus(R), >=99%
AKOS000119021
MCULE-4124485112
NCGC00091534-01
NCGC00091534-02
NCGC00091534-03
NCGC00091534-04
NCGC00254140-01
NCGC00259854-01
o-Cresol, SAJ first grade, >=97.0%
SMR001252248
2-Methylphenol 100 microg/mL in Methanol
METACRESOL IMPURITY B [EP IMPURITY]
NS00003545
EN300-19429
C01542
Q312708
J-006098
J-523819
F0001-2271
Z104473822
InChI=1/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H
Microorganism:

Yes

IUPAC name2-methylphenol
SMILESCC1=CC=CC=C1O
InchiInChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
FormulaC7H8O
PubChem ID335
Molweight108.14
LogP2
Atoms8
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationbenzenoids aromatic compounds alcohols phenols
CHEBI-ID28054
Supernatural-IDSN0317343

mVOC Specific Details

Boiling Point
DegreeReference
191 °C peer reviewed
Volatilization
The Henry's Law constant for o-cresol is 1.2X10-6 atm-cu m/mole(1). This Henry's Law constant indicates that o-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 32 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 235 days(SRC). o-Cresol's Henry's Law constant(1) indicates that volatilization from moist soil surfaces may occur(SRC). o-Cresol may volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.18 mm Hg at 25 °C(3).
Soil Adsorption
A Koc of 22 was measured for o-cresol in a Brookston clay loam soil(1). The log Koc of o-cresol in river sediment and coal sediment was reported as 1.7 and 1.75, respectively(2), which correspond to Koc values of 50 and 56(SRC). Based on measured Freundlich isotherms for o-cresol in five different horizon soils (organic content of 0.3 to 0.9%)(3), the Koc ranged from 36 to 240 with an average of 147(SRC). An o-cresol Koc of 246 was determined in batch experiments using a sandy soil with an organic content of 1.5%(4). According to a classification scheme(5), these Koc values indicate that o-cresol is expected to have very high to moderate mobility in soil.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPenicillium Roquefortin/aobtained fronm department of Biotechnology , Denmark Technical Universität at CopenhagenJelen 2003
EukaryotaPenicillium Brevicompactumcompost Fischer et al. 1999
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPenicillium Roqueforti wheat kernel mediumincubated at 20°C for 14 days, isolation by SPME with different fibresno
EukaryotaPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
EukaryotaPenicillium CommuneMEAGC/MSno


2,6,6-trimethylcyclohexene-1-carbaldehyde

Mass-Spectra

Compound Details

Synonymous names
beta-Cyclocitral
432-25-7
b-cyclocitral
2,6,6-Trimethylcyclohexene-1-carbaldehyde
2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
.beta.-Cyclocitral
2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE
CYCLOCITRAL
2,6,6-trimethylcyclohex-1-enecarbaldehyde
alpha(beta)-Cyclocitral
2,6,6-Trimethylcyclohexenecarbaldehyde
1-Formyl-2,6,6-trimethyl-1-cyclohexene
beta -cyclocitral
Cyclohexenecarboxaldehyde, 2,6,6-trimethyl-
MFCD00079078
52844-21-0
DTXSID7047142
CHEBI:53177
2,6,6-Trimethyl-1-cyclohexen-1-carboxaldehyde
77Y0U2X29G
2,6,6-trimethyl-cyclohexene-1-carboxaldehyde
2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde
UNII-77Y0U2X29G
beta cyclocitral
beta-cyclocitrol
beta-Cyclocitral, Technical Grade
EINECS 207-081-3
AI3-37227
2,6,6-Trimethyl-1-cyclohexenecarboxaldehyde
UNII-GLL5338RMI
beta-Cyclocitral, >=95%
GLL5338RMI
CYCLOCITRAL, .BETA.-
SCHEMBL309759
b-Cyclocitral, Technical Grade
CHEMBL1952257
DTXCID5027142
?-Cyclocitral, Technical Grade
EINECS 258-219-4
Tox21_302524
beta-Cyclocitral, analytical standard
AKOS022504751
CS-W010947
HY-W010231
MCULE-7819289735
FEMA NO. 3639, .BETA.-
NCGC00256741-01
AS-56746
CAS-432-25-7
SY029933
2,6,6-Trimethyl-1-cyclohexenecarbaldehyde
2,6,6-Trimethyl-Cyclohexenecarboxaldehyde
2,6,6-trimethyl-cyclohexene-1-carbaldehyde
DB-302496
NS00013267
C20425
EN300-180215
F14917
2,6,6-Trimethyl-1-cyclohexene-1-carbaldehyde #
W-202757
Q27124011
Z1255386953
Pentadeuterio-beta-cyclocitral;1-Formyl-2,6,6-trimethyl-1-cyclohexene
InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H
Microorganism:

Yes

IUPAC name2,6,6-trimethylcyclohexene-1-carbaldehyde
SMILESCC1=C(C(CCC1)(C)C)C=O
InchiInChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
FormulaC10H16O
PubChem ID9895
Molweight152.23
LogP2.4
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor0
Chemical Classificationalkenes aldehydes ketones terpenoids
CHEBI-ID53177
Supernatural-IDSN0231223

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Mass-Spectra

Compound Details

Synonymous names
BETA-IONONE
79-77-6
14901-07-6
(E)-beta-Ionone
trans-beta-Ionone
4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
4-(2,6,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
(E)-4-(2,6,6-Trimethylcyclohex-1-en-1-yl)but-3-en-2-one
.beta.-Ionone
b-ionone
beta-E-Ionone
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
beta-Cyclocitrylideneacetone
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
FEMA No. 2595
CCRIS 6249
NSC 402758
beta-Ionon
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
UNII-A7NRR1HLH6
A7NRR1HLH6
EINECS 238-969-9
Ionone, .beta.-
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CCRIS 4289
beta-Ionone (trans)
trans-.beta.-Ionone
DTXSID4021769
CHEBI:32325
(E)-|A-Ionone
IONONE, BETA
EINECS 201-224-3
EINECS 288-959-3
(E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
MFCD00001549
NSC-46137
9-apo-beta-caroten-9-one
NSC-402758
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
BRN 1909544
.beta.-Cyclocitrylideneacetone
AI3-25073
DTXCID901769
4-(2,6,6-Trimethylcyclohex-1-ene-1-yl)-but-3-ene-2-one
HSDB 8269
.beta.-Ionene
EC 201-224-3
EC 238-969-9
2-07-00-00140 (Beilstein Handbook Reference)
NSC46137
85949-43-5
4-(2,6,6-Trimethyl-1(or 2)-cyclohexen-1-yl)-3-buten-2-one
trans-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
ss-Ionone
CAS-79-77-6
WLN: L6UTJ A1U1V1 B1 F1 F1
(E)-.beta.-Ionone
4-(2,6-Trimethyl-1-cyclohexenyl)-3-buten-2-one
3-Buten-2-one,6,6-trimethyl-1-cyclohexen-1-yl)-
4-(2,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
4-(2,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
DTXSID9025451
[E]-4-[2,6,6-trimethyl-1-cyclohexen-1-yl]-3-buten-2-one
beta ionone
beta -ionone
beta -E-ionone
Ionone, beta-
|A-Jonone
Trans-beta -ionone
(E)-beta -ionone
beta-Ionone, 96%
beta-Ionone, synthetic
BETA-IONONE [FCC]
(3E)-BETA-IONONE
.beta.-Ionone isomer # 1
.beta.-Ionone isomer # 2
SCHEMBL23953
.BETA.-IONONE [MI]
.BETA.-IONONE [FHFI]
US9144538, beta-Ionone
CHEMBL559945
beta-Ionone, analytical standard
DTXCID3027952
US9138393, ?-Ionone
FEMA 2595
BETA-CYCLOCITRYLIDENACETONE
3-BENZYLAMINO-PROPIONICACID
BDBM181139
HY-W015084A
Tox21_201454
Tox21_300709
Tox21_302862
BBL009828
NSC402758
STK801279
beta-Ionone, natural, >=85%, FG
AKOS000121023
CS-W015800
HY-W015084
beta-Ionone, purum, >=95.0% (GC)
NCGC00248145-01
NCGC00248145-02
NCGC00256534-01
NCGC00257517-01
NCGC00259005-01
AM806748
AS-68699
VS-02204
beta-Ionone, natural (US), >=85%, FG
CAS-14901-07-6
CS-0149266
NS00001727
EN300-18432
D70747
EN300-755077
F81525
beta-Ionone, predominantly trans, >=97%, FCC, FG
J-008542
W-104258
Q27114873
4-(2,6,6-Trimethyl-1-cyclohexen-l-yl)-3-buten-2-one
F0451-1336
(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)-but-3-en-2-one
(E)-4-(2,6,6-trimethylcyclohex-1-enyl)but-3-en-2-one
4-(2,6,6-trimethyl-1-cyclohexene-1-yl)-3-buten-2-one
(3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-(E)-3-Buten-2-one
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl) but-3-en-2-one
3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)
InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7
Microorganism:

Yes

IUPAC name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC1=C(C(CCC1)(C)C)C=CC(=O)C
InchiInChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+
FormulaC13H20O
PubChem ID638014
Molweight192.3
LogP2.9
Atoms14
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenes
CHEBI-ID32325
Supernatural-IDSN0294157-01

mVOC Specific Details

Volatilization
The Henry's Law constant for beta-ionone is estimated as 8.1X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.054 mm Hg(1), and water solubility, 169 mg/L(1). This Henry's Law constant indicates that beta-ionone 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 19 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 10 days(SRC). beta-Ionone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Even though the vapor pressure is low environmentally at standard temperature and pressure, there is a detectable odor; therefore, beta-ionone may volatilize from dry soil(SRC).
Literature: (1) Fichan I et al; J Chem Eng Data 44: 56-62 (1999) (2) 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 beta-ionone can be estimated to be 670(SRC). According to a classification scheme(2), this estimated Koc value suggests that beta-ionone is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of July 13, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.054 mm Hg at 25 deg CFichan I et al; J Chem Eng Data 44: 56-62 (1999)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaLactobacillus PlantarumNAYang et al. 2022
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaOscillatoria Perornatan/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaOscillatoria Perornatan/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

Compound Details

Synonymous names
DIHYDROACTINIDIOLIDE
17092-92-1
Actinidiolide, dihydro-
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
(R)-DIHYDROACTINIDIOLIDE
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
O3M4862R3R
NSC 357087
R-DIHYDROACTINIDIOLIDE
UNII-O3M4862R3R
DIHYDROACTINIDIOLIDE, (-)-
NSC-357087
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
(R)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
dihydroactinidolide
R-(-)Dihydro actinidiolide
D-DIHYDROACTINIDIOLIDE
SCHEMBL2186328
(-)-DIHYDROACTINIDIOLIDE
CHEMBL2271637
DTXSID801028845
DIHYDROACTINIDIOLIDE (R)-FORM
MFCD20926295
s3962
AKOS028109299
CCG-266435
SB45270
DIHYDROACTINIDIOLIDE (R)-FORM [MI]
HY-107805
CS-0030680
E77016
A811266
Q5276417
W-108036
5,6,7,7a-Tetrahydro-4,4-7a-trimethyl-2-(4H)-benzofuranone
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- (VAN)
4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one, (R)-
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;Dihydroactinidiolide
Microorganism:

Yes

IUPAC name(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
SMILESCC1(CCCC2(C1=CC(=O)O2)C)C
InchiInChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1
FormulaC11H16O2
PubChem ID6432173
Molweight180.24
LogP2.2
Atoms13
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters heterocyclic compounds lactones terpenes
CHEBI-ID176780
Supernatural-IDSN0149480-01

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStigmatella Aurantiacan/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaPseudomonas Syringaenaphyllosphere of field-grown potato plantsHunziker et al. 2015
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaPseudomonas SyringaeLB mediumGC/MSyes
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol

Compound Details

Synonymous names
GEOSMIN
19700-21-1
(-)-geosmin
Octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol
MYW912WXJ4
CHEBI:46702
trans-1,10-dimethyl-trans-decalol
(4S-(4alpha,4aalpha,8abeta))-Octahydro-4,8a-dimethyl-4a(2H)-naphthol
(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
trans-1,10-Dimethyl-trans-9-decalol
(4S,4aS,8aR)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, [4S-(4.alpha.,4a.alpha.,8a.beta.)]-
(4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-,(4.alpha.,4a.alpha.,8a.beta.)-
(+/-)-Geosmin
1,10-Dimethyl-9-decalol
EINECS 243-239-8
UNII-MYW912WXJ4
rac Geosmin
4,8a-Dimethyloctahydro-4a(2H)-naphthalenol #
4,8alpha-dimethyl-octahydro-naphthalen-4alpha-ol
GEOSMIN [MI]
4,8A-DIMETHYLOCTAHYDRONAPHTHALEN-4A(2H)-OL
39 - Geosmin and MIB
SCHEMBL50009
4a-.alpha.-(2H)-Naphthol, octahydro-4-.alpha.,8a-.beta.-dimethyl-
CHEMBL2374043
FEMA NO. 4682
(4S,4aS,8aR)-Octahydro-4,8a-dimethyl-4a(2H)-naphthalenol
4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-
DTXSID801024112
4a(2H)-Naphthalenol, octahydro-4,8a-dimethyl-, (4S-(4-alpha,4a-alpha,8a-beta))-
NCGC00165950-01
(+/-)-Geosmin 10 microg/mL in Methanol
(+/-)-Geosmin 100 microg/mL in Methanol
NS00122563
Q420233
Microorganism:

Yes

IUPAC name(4S,4aS,8aR)-4,8a-dimethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
SMILESCC1CCCC2(C1(CCCC2)O)C
InchiInChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1
FormulaC12H22O
PubChem ID29746
Molweight182.3
LogP3.3
Atoms13
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols terpenes
CHEBI-ID46702
Supernatural-IDSN0168756-02

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus ClavatusNADickschat et al. 2018
EukaryotaPenicillium DiscolorNASchnürer et al. 1999
EukaryotaPenicillium ExpansumNASchnürer et al. 1999
ProkaryotaStreptomyces Sp.antifungal activity against Colletotrichum gloeosporioides (growth and spore inhibition)coral reef of Old Providence and Santa Catalina Islands, Colombian, Caribbean SeaGómez et al. 2021
ProkaryotaStreptomyces Salmoniscontrol of postharvest anthracnose disease of chili caused by Colletotrichum gloeosporioides PSU-03Phitsanulok Seed Research and Development Center, Department of Agriculture, Ministry of Agriculture and Cooperatives, ThailanBoukaew et al. 2021
ProkaryotaMyxococcus Xanthusstrongly altered movement of Caenorhabditis elegansLeibniz Institute DSMZ-German Collection of Microorganisms and Cell CulturesZaroubi et al. 2022
ProkaryotaStreptomyces Philanthiantifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4NABoukaew and Prasertsan 2020
ProkaryotaStreptomyces GriseusNARiu et al. 2022
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2007
ProkaryotaActinomycetes Sp.n/aNADickschat et al. 2007
ProkaryotaCyanobacteria Sp.n/aNADickschat et al. 2007
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2007
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaStreptomyces Griseusn/aNANawrath et al. 2008
ProkaryotaMyxococcus Xanthusn/aNANawrath et al. 2008
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaStreptomyces Albidoflavusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Sp.n/aNASchöller et al. 2002
ProkaryotaStreptomyces Rishiriensisn/aNASchöller et al. 2002
ProkaryotaStreptomyces Albusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Antibioticusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Aureofaciensn/aNASchöller et al. 2002
ProkaryotaStreptomyces Coelicolorn/aNASchöller et al. 2002
ProkaryotaStreptomyces Diastatochromogenesn/aNASchöller et al. 2002
ProkaryotaStreptomyces Griseusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hirsutusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Hygroscopicusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Murinusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Olivaceusn/aNASchöller et al. 2002
ProkaryotaStreptomyces Thermoviolaceusn/aNASchöller et al. 2002
EukaryotaPenicillium Expansumn/aNAMattheis and Roberts 1992
ProkaryotaActinobacteria Sp.n/aNAStahl and Parkin 1976
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaAnabaena Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLyngbya Sp.n/aNASchulz and Dickschat 2007
ProkaryotaOscillatoria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sp.n/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Albusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Albidoflavusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Citreusn/aNASchulz and Dickschat 2007
ProkaryotaStigmatella Aurantiacan/aNASchulz and Dickschat 2007
ProkaryotaMyxococcus Xanthusn/aNASchulz and Dickschat 2007
ProkaryotaNannocystis Exedensn/aNASchulz and Dickschat 2007
ProkaryotaChondromyces Crocatusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Antibioticusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Sulphureusn/aNASchulz and Dickschat 2007
ProkaryotaStreptomyces Griseusn/aNADickschat et al. 2005
ProkaryotaStreptomyces Coelicolorn/aNADickschat et al. 2005
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
EukaryotaArmillaria Mellean/aNAMueller et al. 2013
EukaryotaPholiota Squarrosan/aNAMueller et al. 2013
EukaryotaVerticillium Longisporumn/aNAMueller et al. 2013
ProkaryotaStreptomyces GriseusNAGerber and Lechevalier 1965
EukaryotaAspergillus NigerNAPriegnitz et al. 2015
EukaryotaPenicillium Sp.NALarsen and Frisvad 1995
EukaryotaChaetomium GlobosumNAKikuchi et al. 1983
ProkaryotaStreptomyces GriseusnanaGerber and Lechevalier 1965
ProkaryotaStreptomyces AntibioticusnanaGerber and Lechevalier 1965
ProkaryotaStreptomyces FradiaenanaGerber and Lechevalier 1965
ProkaryotaStreptomyces OdorifernanaGerber and Lechevalier 1965
ProkaryotaStreptomyces GriseusnasoilWilkins 1996
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
EukaryotaPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al. 2012
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus Clavatusmedium 129CLSA-GCMSno
EukaryotaPenicillium Discolormalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
EukaryotaPenicillium Expansummalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
ProkaryotaStreptomyces Sp.ISP2 (International Streptomyces Project) mediaGS-MSno
ProkaryotaStreptomyces SalmonisGYM agarSPME/GC-MSno
ProkaryotaMyxococcus Xanthus1 % CTT mediaGC-MSyes
ProkaryotaStreptomyces Philanthisterile wheat seedsGC-MSyes
ProkaryotaStreptomyces GriseusTSA media, sterile soilSPME/GC-MSno
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaActinomycetes Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaStreptomyces Griseusn/an/ano
ProkaryotaMyxococcus Xanthusn/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaStreptomyces AlbidoflavusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces Sp.Emmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces RishiriensisEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AlbusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AntibioticusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces AureofaciensEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces CoelicolorEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces DiastatochromogenesEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces GriseusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HirsutusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces HygroscopicusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces MurinusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces OlivaceusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
ProkaryotaStreptomyces ThermoviolaceusEmmerson's yeast starch agarHeadspace trapping, GC-FID/GC-MSno
EukaryotaPenicillium Expansumn/an/ano
ProkaryotaActinobacteria Sp.n/an/ano
ProkaryotaStreptomycetes Sp.n/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaAnabaena Sp.n/an/ano
ProkaryotaLyngbya Sp.n/an/ano
ProkaryotaOscillatoria Sp.n/an/ano
ProkaryotaStreptomyces Albusn/an/ano
ProkaryotaStreptomyces Albidoflavusn/an/ano
ProkaryotaStreptomyces Citreusn/an/ano
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaStreptomyces Antibioticusn/an/ano
ProkaryotaStreptomyces Sulphureusn/an/ano
ProkaryotaStreptomyces Coelicolorn/an/ano
EukaryotaArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
EukaryotaVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MSno
ProkaryotaStreptomyces Griseusno
EukaryotaAspergillus Nigerno
EukaryotaPenicillium Sp.no
EukaryotaChaetomium Globosumno
ProkaryotaStreptomyces GriseusYD + CaCO3/SBM/Pablum GCno
ProkaryotaStreptomyces AntibioticusSBM/Pablum GCno
ProkaryotaStreptomyces AntibioticusPablumGCno
ProkaryotaStreptomyces FradiaePablumGCno
ProkaryotaStreptomyces FradiaeSBM Pablum GCno
ProkaryotaStreptomyces OdoriferYD + CaCO3/SBM/Pablum GCno
ProkaryotaStreptomyces GriseusNutrient agar CM3GC/MSno
EukaryotaPenicillium CommuneDG18,MEAGC/MSno
EukaryotaPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSno


4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

Compound Details

Synonymous names
3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo(4.1.0)hept-1-yl)-
beta-ionone 5,6-epoxide
EINECS 245-542-0
5,6-beta-Ionone epoxide
DTXSID8051885
4-(1,2-Epoxy-2,6,6-trimethylcyclohexyl)-3-butenone-2
WLZ3135
ZTJZJYUGOJYHCU-UHFFFAOYSA-N
DB-282879
NS00013296
Q27159719
4-(2,6,6-trimethyl-1,2-epoxycyclohexyl)-3-buten-2-one
Microorganism:

Yes

IUPAC name4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one
SMILESCC(=O)C=CC12C(CCCC1(O2)C)(C)C
InchiInChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3
FormulaC13H20O2
PubChem ID90899
Molweight208.3
LogP2
Atoms15
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationheterocyclic compounds epoxides ketones ethers terpenes
CHEBI-ID87546
Supernatural-IDSN0479774

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaSpirulina Platensisn/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/aNASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaSpirulina Platensisn/an/ano
ProkaryotaCytophaga-Flavobacteria-Bacteroides Groupn/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano


4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one

Mass-Spectra

Compound Details

Synonymous names
Dihydro-beta-ionone
17283-81-7
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone
4-(2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-one
7,8-Dihydro-beta-ionone
2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
FEMA No. 3626
4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanone
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
Dihydro-b-ionone
UNII-710YK6CESE
EINECS 241-318-1
710YK6CESE
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butan-2-one
AI3-32482
Dihydro-.beta.-ionone
DTXSID4047200
CHEBI:18015
.alpha.,.beta.-Dihydro-.beta.-ionone
Dihydro-|A-ionone
Latia oxyluciferin
Dihydro-fA-ionone
5-Megastigmen-9-one
DIHYDRO-?-IONONE
.beta.-Ionone, dihydro-
7,8-Dehydro-beta-ionone
C03527
.beta.-7,8-Dihydroionone
4-(2,6,6-trimethyl-1-cyclohexenyl)butan-2-one
7,8-Dihydro-.beta.-ionone
SCHEMBL441670
alpha,beta-Dihydro-beta-ionone
Dihydro-beta-ionone, >=90%
CHEMBL3188345
DTXCID2027200
Tox21_302666
MFCD00456730
AKOS015903877
DIHYDRO-.BETA.-IONONE [FHFI]
FS-4346
NCGC00256712-01
CAS-17283-81-7
CS-0153466
D5751
NS00013271
D93119
4-(2,6,6-trimethyl-1-cyclohexenyl)-butan-2-one
4-(2,6,6-trimethylcyclohex-1-enyl)butan-2-one
4-(2,6,6-trimethyl-cyclohex-1-enyl)-butan-2-one
1-(1,1,5-Trimethylcyclohex-5-en-6-yl)-butan-3-one
4-(2,6,6-trimethyl-cyclohex-1 -enyl)-butan-2-one
Q27102766
4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-butanone, 9CI
2-BUTANONE, 4-(2,6,6- TRIMETHYL-1-CYCLOHEXEN-1-YL)-
InChI=1/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H
Microorganism:

Yes

IUPAC name4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-one
SMILESCC1=C(C(CCC1)(C)C)CCC(=O)C
InchiInChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3
FormulaC13H22O
PubChem ID519382
Molweight194.31
LogP2.7
Atoms14
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationterpenes ketones
CHEBI-ID18015
Supernatural-IDSN0307056

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


2-hydroxy-2,6,6-trimethylcyclohexan-1-one

Compound Details

Synonymous names
2,6,6-trimethyl-2-hydroxycyclohexanone
2-hydroxy-2,6,6-trimethylcyclohexan-1-one
7500-42-7
2-hydroxy-2,6,6-trimethylcyclohexanone
Cyclohexanone, 2-hydroxy-2,6,6-trimethyl-
MH0UUM21K0
NSC-401666
UNII-MH0UUM21K0
NSC401666
NSC 401666
SCHEMBL1244972
FEMA NO. 4531
DTXSID60864084
CHEBI:171777
AKOS015907431
2-hydroxy-2,6,6-trimethyl-cyclohexanone
NS00121469
2,6,6-TRIMETHYL-6-HYDROXYCYCLOHEXANONE
6-HYDROXY-2,2,6-TRIMETHYLCYCLOHEXANONE
Q27284023
(+/-)-2,6,6-TRIMETHYL-2-HYDROXYCYCLOHEXANONE
Microorganism:

Yes

IUPAC name2-hydroxy-2,6,6-trimethylcyclohexan-1-one
SMILESCC1(CCCC(C1=O)(C)O)C
InchiInChI=1S/C9H16O2/c1-8(2)5-4-6-9(3,11)7(8)10/h11H,4-6H2,1-3H3
FormulaC9H16O2
PubChem ID101115
Molweight156.22
LogP1.3
Atoms11
Bonds0
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalcohols ketones
CHEBI-ID171777
Supernatural-IDSN0097093

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaChromera VeliaCulture Collection of Algae and Protozoa (CCAP) at the SAMS Limited Scottish Marine Institute (Oban, Argyll, Scotland, UK)Koteska et al. 2023
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaChromera Veliaseawater media L1OSSA/GC-MSno
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano


Heptadecane

Mass-Spectra

Compound Details

Synonymous names
HEPTADECANE
n-Heptadecane
629-78-7
Heptadekan
n-Heptadecane (d36)
H7C0J39XUM
DTXSID7047061
CHEBI:16148
MFCD00009002
NSC-172782
Hexadecane, methyl-
Heptadecane, analytical standard
EINECS 211-108-4
UNII-H7C0J39XUM
NSC 172782
BRN 1738898
AI3-36898
Heptadecane purum
Normal-heptadecane
PJ8
Heptadecane, 99%
Analytical Reagent,95.0%
4-01-00-00548 (Beilstein Handbook Reference)
CHEMBL3185332
DTXCID5027061
Samarium(III)ChlorideHexahydrate
HSDB 8347
CH3-[CH2]15-CH3
Tox21_302278
LMFA11000003
NSC172782
STL355860
AKOS000487450
MCULE-3718944215
Heptadecane, purum, >=98.0% (GC)
NCGC00256101-01
AS-56326
CAS-629-78-7
DB-054356
CS-0197341
H0023
NS00012511
C01816
D97702
Heptadecane; NSC 172782; TS 7; n-Heptadecane
Q150888
43B472DE-3A6B-4855-8457-9D679B0D1C87
InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H
Microorganism:

Yes

IUPAC nameheptadecane
SMILESCCCCCCCCCCCCCCCCC
InchiInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
FormulaC17H36
PubChem ID12398
Molweight240.5
LogP8.8
Atoms17
Bonds14
H-bond Acceptor0
H-bond Donor0
Chemical Classificationsaturated hydrocarbons alkanes
CHEBI-ID16148
Supernatural-IDSN0242409

mVOC Specific Details

Boiling Point
DegreeReference
303 °C peer reviewed
Volatilization
The Henry's Law constant for heptadecane is estimated as 3.1X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 2.28X10-4 mm Hg(1), and water solubility, 2.3X10-3 mg/L(2). This Henry's Law constant indicates that heptadecane 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)(4) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(4) is estimated as 6.2 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Heptadecane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Heptadecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) WakehamSG et al; Canadian J Fish Aquat Sci 40: 304-21 (1983) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (5) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 2.3X10-3 mg/L at 25 deg C
Literature: Wakeham SG ET al; Canadian J Fish Aqua Sci 40: 304-21 (1983)
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-388
Literature: #Slightly soluble in ethanol, carbon tetrachloride; soluble in ethyl ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288
Soil Adsorption
The Koc of heptadecane is 2.5X10+5(1). According to a classification scheme(2), this Koc value suggests that heptadecane is expected to be immobile in soil.
Literature: (1) Wakeham SG et al; Canadian J Fish Aqua Sc 40: 304-21 (1983) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.28X10-4 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas FluorescensPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas FluorescensPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas PutidaPlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotion and ISRrhizosphereJishma et al. 2017
ProkaryotaPseudomonas RhodesiaePlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaPseudomonas TaiwanensisPlant growth promotionrhizosphereJishma et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
EukaryotaFusarium CulmorumNASchmidt et al. 2018
EukaryotaAspergillus FlavusITEM collection of CNR-ISPA (Research National Council of Italy - Institute of Sciences of Food Production) in Bari, ItalyJosselin et al. 2021
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
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
ProkaryotaCyanobacteria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaBacillus Megateriumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Brassicacearumnarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Putidanarhizosphere of bean plants, southern ItalyGiorgio et al. 2015
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
ProkaryotaPseudomonas Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas FluorescensNBGS-MSno
ProkaryotaPseudomonas FluorescensMR-VP brothGS-MSno
ProkaryotaPseudomonas PutidaNBGS-MSno
ProkaryotaPseudomonas RhodesiaeNBGS-MSno
ProkaryotaPseudomonas RhodesiaeMR-VP brothGS-MSno
ProkaryotaPseudomonas TaiwanensisMR-VP brothGS-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
EukaryotaAspergillus FlavusSNA mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaBacillus MegateriumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas PutidaKing's B AgarSPME-GC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with dichloro methane, GC/MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno
ProkaryotaPseudomonas Sp.nutrient agar (NA)GC–MSno


6-methylhept-5-en-2-ol

Mass-Spectra

Compound Details

Synonymous names
6-METHYL-5-HEPTEN-2-OL
6-Methylhept-5-en-2-ol
1569-60-4
Sulcatol
5-Hepten-2-ol, 6-methyl-
2-Methyl-2-hepten-6-ol
(+/-)-6-Methyl-5-Hepten-2-ol
4630-06-2
(R)-Sulcatol
6-Hydroxy-2-methyl-2-heptene
NSC 66273
6-methyl-hept-5-en-2-ol
DTXSID8051754
NSC-66273
33321H09GI
dl-6-Methyl-5-hepten-2-ol
(+/-)-SULCATOL
MFCD00004561
Heptenol,methyl-
UNII-33321H09GI
coriander heptenol
EINECS 216-377-1
AI3-25074
SCHEMBL195482
DTXCID7030309
FEMA NO. 4884
CHEBI:15833
6-Methyl-5-hepten-2-ol, 99%
NSC66273
Tox21_303934
LMFA05000566
Sulcatol (6-Methylhept-5-en-2-ol)
AKOS008996527
SB45311
SB45412
(.+/-.)-6-Methyl-5-hepten-2-ol
NCGC00357173-01
AS-58307
6-Methyl-5-hepten-2-ol, >=99%, FG
CAS-1569-60-4
DB-064153
CS-0132739
CS-0356782
NS00012901
C07288
E81628
EN300-1259133
J-009359
Q27098251
Microorganism:

Yes

IUPAC name6-methylhept-5-en-2-ol
SMILESCC(CCC=C(C)C)O
InchiInChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
FormulaC8H16O
PubChem ID20745
Molweight128.21
LogP2.3
Atoms9
Bonds3
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols
CHEBI-ID15833
Supernatural-IDSN0265306

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Hawaiiensisliquid YPD mediumGC-MSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPhytophthora CinnamomiV8 juice agarSPME/GC-MS/MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno


Compound Details

Synonymous names
Octanal
124-13-0
Caprylaldehyde
Caprylic aldehyde
n-Octanal
1-octanal
n-Octyl aldehyde
n-Octaldehyde
n-Caprylaldehyde
Octanaldehyde
n-Octanaldehyde
Octyl aldehyde
n-Octylal
Aldehyde C-8
Octanoic aldehyde
C-8 aldehyde
Octaldehyde
OCTYLALDEHYDE
1-Octylaldehyde
1-Octaldehyde
1-Caprylaldehyde
Aldehyde C8
Antifoam-LF
Oktylaldehyd
Oktanal
Octanal, tech.
Caprylaldehyd
FEMA No. 2797
Kaprylaldehyd
Octylaldehyd
NSC 1508
ALDEHIDO C-8
MFCD00007029
CHEMBL18407
DTXSID3021643
CHEBI:17935
Albumin tannate
NSC1508
XGE9999H19
NSC-1508
NSC-8969
WLN: VH7
Octanal (natural)
DTXCID701643
Octyl aldehydes
CAS-124-13-0
HSDB 5147
EINECS 204-683-8
BRN 1744086
n-octylaldehyde
Capryl aldehyde
UNII-XGE9999H19
AI3-03961
n -octanal
octan-1-one
octan-8-one
OYA
Octanal, 99%
OCTANAL [FCC]
N-OCTANAL [FHFI]
bmse000851
EC 204-683-8
Octanal, analytical standard
OCTYLALDEHYDE [HSDB]
SCHEMBL28601
4-01-00-03337 (Beilstein Handbook Reference)
CAPRYLIC ALDEHYDE [MI]
QSPL 183
OCTANAL (ALDEHYDE C-8)
NSC8969
Octanal, >=95%, FCC, FG
HY-N8015
STR04459
Tox21_201415
Tox21_300337
BDBM50028817
LMFA06000028
AKOS009031567
MCULE-7111365457
Octanal, natural, >=95%, FCC, FG
NCGC00247997-01
NCGC00247997-02
NCGC00254427-01
NCGC00258966-01
CS-0138976
NS00009660
O0044
EN300-19768
C01545
G73533
Q416673
J-660019
Q-200605
InChI=1/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H
27457-18-7
Microorganism:

Yes

IUPAC nameoctanal
SMILESCCCCCCCC=O
InchiInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
FormulaC8H16O
PubChem ID454
Molweight128.21
LogP2.7
Atoms9
Bonds6
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID17935
Supernatural-IDSN0255510

mVOC Specific Details

Boiling Point
DegreeReference
171 deg CLide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-402
Volatilization
The Henry's Law constant for octylaldehyde is 5.14X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that octylaldehyde 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 5 hrs(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). Octylaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of octylaldehyde from dry soil surfaces may exist based upon a vapor pressure of 1.18 mm Hg(3).
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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. Hemisphere Publ Corp, NY, NY, 4 Vol (1987)
Soil Adsorption
The Koc of octylaldehyde is estimated as 130(SRC), using a water solubility of 560 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that octylaldehyde is expected to have high mobility in soil.
Literature: (1) Yalkowsky SH, Dannenfelser RM; Aquasol Database of Aqueous Solubility. V5. College of Pharmacy, University of Arizona-Tucson, AZ. PC Version (1992) (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
1.18 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
EukaryotaPythium OligandrumStrong inhibition of growth of plant pathogen Pythium myriotylum;Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.Sheikh et al. 2023
EukaryotaFusarium Acuminatumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFusarium Oxysporumroots of two species of the Brassicaceae family Microthlaspi perfoliatum and Microthlaspi erraticumSchenkel et al. 2018
EukaryotaFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaSerratia Fonticolastimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
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
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
EukaryotaMrakia Gelidainhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTrichoderma VirideNAHung et al. 2013
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaClostridium Difficileoutbreak 2006 UKRees et al. 2016
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
ProkaryotaLactobacillus PlantarumNANAZhang et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Debaryomyces HanseniiLi et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
EukaryotaFusarium AcuminatumMalt extractSPME, GC-MSyes
EukaryotaFusarium OxysporumMalt extractSPME, GC-MSyes
EukaryotaFomes FomentariusGC-MS (SIM)yes
ProkaryotaPseudomonas Sp.LB media, DYGS mediaHS-SPME/GC-MSno
ProkaryotaSerratia FonticolaMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
EukaryotaMrakia Gelidaartificial nectar mediaGC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
ProkaryotaClostridium Difficilebrain heart infusionGCxGC-TOF-MSyes
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
ProkaryotaLactobacillus Plantarumchickpea milkUHPLC/MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Debaryomyces Hanseniimeat with coconut oilGC-MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno


Compound Details

Synonymous names
Decanal
Decyl aldehyde
112-31-2
Caprinaldehyde
Capraldehyde
Decanaldehyde
n-Decyl aldehyde
Capric aldehyde
1-Decanal
DECALDEHYDE
n-Decanal
n-Decaldehyde
1-Decyl aldehyde
Aldehyde C10
Decylic aldehyde
Caprinic aldehyde
C-10 aldehyde
Decanal (natural)
FEMA No. 2362
Aldehyde C-10
NSC 6087
HSDB 288
EINECS 203-957-4
UNII-31Z90Q7KQJ
BRN 1362530
31Z90Q7KQJ
DTXSID4021553
CHEBI:31457
AI3-04860
NSC-6087
DTXCID801553
NSC6087
EC 203-957-4
MFCD00007031
112-81-2
DECANAL [FHFI]
DECANAL [INCI]
DECANAL [FCC]
DECALDEHYDE [HSDB]
SCHEMBL2540
WLN: VH9
Decanal, analytical standard
N-decanal (capric aldehyde)
decanal (ACD/Name 4.0)
CHEMBL2228377
KSMVZQYAVGTKIV-UHFFFAOYSA-
Decanal, natural, >=97%, FG
Decanal, >=95%, FCC, FG
Decanal, >=98% (GC), liquid
Tox21_302656
LMFA06000052
s5376
AKOS000120018
CCG-266266
CS-W013286
HY-W012570
NCGC00256769-01
CAS-112-31-2
LS-13888
DB-041074
D0032
NS00003646
EN300-20146
F85622
A802551
Q903525
J-002749
Z104477054
InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Microorganism:

Yes

IUPAC namedecanal
SMILESCCCCCCCCCC=O
InchiInChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
FormulaC10H20O
PubChem ID8175
Molweight156.26
LogP3.8
Atoms11
Bonds8
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID31457
Supernatural-IDSN0194238

mVOC Specific Details

Boiling Point
DegreeReference
212 °C peer reviewed
Volatilization
The Henry's Law constant for decaldehyde is 1.8x10-3 atm-cu m/mole(1). This Henry's Law constant indicates that decaldehyde 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 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 5 days(SRC). Decaldehyde's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Decaldehyde is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.103 mm Hg(3).
Literature: (1) Zhou X, Mopper K; Environ Sci Technol 24: 1482-5 (1990) (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. Washington, DC: Taylor and Francis, (1989)
Solubility
In water 0.00156 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 739
Literature: #Soluble in ethanol, ether, acetone; slightly soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-142
Literature: #Soluble in 80% alcohol, fixed oils, volatile oils, mineral oil; insoluble in glycerol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 371
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of decaldehyde can be estimated to be 70(SRC). According to a classification scheme(2), this estimated Koc value suggests that decaldehyde is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 20, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.103 mm Hg at 25 deg C/ from experimentally derived coefficientsDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaAcinetobacter BaumanniiNANAGao et al. 2016
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaPseudomonas AeruginosaNANADavis et al. 2020
ProkaryotaEscherichia ColiNANADixon et al. 2022
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
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
ProkaryotaEscherichia ColiLeibnitz Institute DSMZ-German Collection of Microorganisms and Cell Cultures GmbHFitzgerald et al. 2020
EukaryotaTrichoderma VirideNAHung et al. 2013
ProkaryotaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.NAGu et al. 2007
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
ProkaryotaBurkholderia Hospitan/aNABlom et al. 2011
EukaryotaPenicillium Paneumn/aNAChitarra et al. 2004
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaCladosporium CladosporioidesNAHedlund et al. 1995
EukaryotaCladosporium HerbarumNAHedlund et al. 1995
EukaryotaPenicillium SpinulosumNAHedlund et al. 1995
EukaryotaMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al. 1991
ProkaryotaBacillus Subtilistriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaBacillus Amyloliquefacienstriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al. 2004
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPaenibacillus Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
Saccharomyces CerevisiaeQin et al. 2024
Bacillus ThuringiensisKoilybayeva et al. 2023
Bacillus CereusKoilybayeva et al. 2023
Enterobacter AgglomeransTallon et al. 2023
Enterobacter CloacaeTallon et al. 2023
Klebsiella OxytocaTallon et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaAcinetobacter BaumanniiBacT/ALERT SASPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaPseudomonas AeruginosaLB brothSPME/GCxGC-MSno
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaPseudomonas AzotoformansMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaEscherichia ColiTSB mediaHS-SPME/GC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
ProkaryotaBacillus Simplexn/an/ano
ProkaryotaBacillus Subtilisn/an/ano
ProkaryotaBacillus Weihenstephanensisn/an/ano
ProkaryotaMicrobacterium Oxydansn/an/ano
ProkaryotaStenotrophomonas Maltophilian/an/ano
ProkaryotaStreptomyces Lateritiusn/an/ano
ProkaryotaSerratia Marcescensn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Aestivumn/an/ano
ProkaryotaBurkholderia HospitaMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)no
EukaryotaPenicillium PaneumMalt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.no
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma VirideMalt extract/Low mediumGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extract/Low mediumGC/MSno
EukaryotaCladosporium CladosporioidesGC-MSno
EukaryotaCladosporium HerbarumGC-MSno
EukaryotaPenicillium SpinulosumGC-MSno
EukaryotaMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
ProkaryotaBacillus SubtilisMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaBacillus AmyloliquefaciensMurashige and Skoog mediumcapillary GC;GC/MSyes
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaPaenibacillus Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Bacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Bacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Enterobacter Agglomeranstryptone soya broth (TSB) mediaTenax/GC/MSno
Enterobacter Cloacaetryptone soya broth (TSB) mediaTenax/GC/MSno
Klebsiella Oxytocatryptone soya broth (TSB) mediaTenax/GC/MSno


Compound Details

Synonymous names
NONANAL
124-19-6
1-Nonanal
Pelargonaldehyde
Nonanaldehyde
Nonyl aldehyde
Nonaldehyde
n-Nonaldehyde
Nonylic aldehyde
n-Nonanal
Nonylaldehyde
Pelargonic aldehyde
1-Nonaldehyde
Nonanoic aldehyde
Aldehyde C-9
1-Nonyl aldehyde
C-9 aldehyde
n-Nonylaldehyde
Nonoic aldehyde
NONYL ALDEHYDE,N-
FEMA No. 2782
NCI-C61018
NSC 5518
CCRIS 664
HSDB 7229
UNII-2L2WBY9K6T
EINECS 204-688-5
2L2WBY9K6T
BRN 1236701
DTXSID9021639
CHEBI:84268
AI3-04859
C9 ALDEHYDE
NSC-5518
MFCD00007030
DTXCID801639
NSC5518
EC 204-688-5
4-01-00-03352 (Beilstein Handbook Reference)
Aldehyde C9
75718-12-6
n-NONYL ALDEHYDE
non-aldehyde
?1-Nonanal
n-Nonan-1-al
C9-11 Aldehydes
C9-11-Aldehydes
Nonyl aldehyde, n-
Nonanal, 95%
NONANAL [HSDB]
NONANAL [FCC]
N-NONANAL [FHFI]
WLN: VH8
Nonanal, analytical standard
SCHEMBL22860
Nonanal, >=95%, FCC
QSPL 015
SCHEMBL8876408
CHEMBL2228376
Nonanal, natural, >=98%, FG
AMY15728
HY-N8016
EINECS 278-296-8
Tox21_303603
LMFA06000040
AKOS009158987
FS-3913
NCGC00257442-01
BP-31179
CAS-124-19-6
SY016777
DB-041769
CS-0138979
N0296
NS00008804
Aldehyde C9, Nonyl aldehyde, Pelargonaldehyde
EN300-135251
Q419668
J-005053
Microorganism:

Yes

IUPAC namenonanal
SMILESCCCCCCCCC=O
InchiInChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
FormulaC9H18O
PubChem ID31289
Molweight142.24
LogP3.3
Atoms10
Bonds7
H-bond Acceptor1
H-bond Donor0
Chemical Classificationaldehydes
CHEBI-ID84268
Supernatural-IDSN0118568

mVOC Specific Details

Boiling Point
DegreeReference
195 °C peer reviewed
Volatilization
The Henry's Law constant for nonanal is 7.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that nonanal 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 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 5 days(SRC). Nonanal's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Nonanal is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.37 mm Hg(3) and the detectable odor.
Literature: (1) Buttery RG et al; J Agric Food Chem 17: 385-9 (1969) (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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nonanal can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that nonanal is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of May 22, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.7X10-1 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.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAKunze et al. 2013
ProkaryotaPseudomonas AeruginosaNANAKunze et al. 2013
ProkaryotaBurkholderia CepaciaNANADryahina et al. 2016
ProkaryotaPseudomonas AeruginosaNANADryahina et al. 2016
ProkaryotaStaphylococcus AureusNANADryahina et al. 2016
ProkaryotaStenotrophomonas MaltophiliaNANADryahina et al. 2016
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
EukaryotaFusarium CulmorumNASchmidt et al. 2018
ProkaryotaPseudomonas Azotoformansstimulate growth of Solanum tuberosumisolate from Irish potato soilsHeenan-Daly et al. 2021
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
ProkaryotaErwinia Amylovoraenhances Arabidopsis thaliana shoot and root growthbacterial collection of the LabParmagnani et al. 2023
EukaryotaCystofilobasidium Capitatuminhibitory and promoting effects on the growth of different microorganismsisolate from Silene acaulis, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaMrakia Gelidainhibitory and promoting effects on the growth of different microorganismsisolate from Saxifraga cespitosa, Ny-Ålesund (Svalbard Archipelago, Arctic); CCTCC (China Center for Type Culture Collection, Wuhan, Hubei, China)Niu et al. 2022
EukaryotaTrichoderma VirideNAHung et al. 2013
EukaryotaPuccinia GraminisProbably an active stimulator of germinatinon of uredospores of Puccinia graminis.NAStotzky and Schenck 1976
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
ProkaryotaChondromyces CrocatusActive against the phytopathogenic fungus Sclerotinia sclerotiorumNASchulz and Dickschat 2007
ProkaryotaPseudomonas Fluorescensn/aNAFernando et al. 2005
ProkaryotaPseudomonas Corrugatan/aNAFernando et al. 2005
ProkaryotaPseudomonas Chlororaphisn/aNAFernando et al. 2005
ProkaryotaPseudomonas Aurantiacan/aNAFernando et al. 2005
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp./Calothrix Parietinan/aNAHoeckelmann et al. 2004
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTuber Aestivumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al. 2003
EukaryotaPenicillium Paneumn/aNAChitarra et al. 2004
EukaryotaAscocoryne Sarcoidesn/aNAMallette et al.  2012
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
ProkaryotaBacillus Pumiluspromotion of performance of Chlorella sorokiniana ShihNAAmavizca et al. 2017
ProkaryotaLactobacillus ParacaseinaMajorero cheesePogačić et al. 2016
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPaenibacillus Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaPleurotus EryngiinanaUsami et al. 2014
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
ProkaryotaStaphylococcus EquorumNANAToral et al. 2021
EukaryotaWickerhamomyces AnomalusNANAShi et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
EukaryotaSaccharomycopsis ViniNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
EukaryotaWickerhamomyces AnomalusNANAZhao et al. 2022
Meyerozyma GuilliermondiiXiong et al. 2023
Saccharomyces CerevisiaeQin et al. 2024
Bacillus ToyonensisKoilybayeva et al. 2023
Lactobacillus PlantarumMa et al. 2023
Saccharomyces CerevisiaePeng et al. 2023
Pediococcus AcidilacticiMockus et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBMCC-IMSno
ProkaryotaPseudomonas AeruginosaLBMCC-IMSno
ProkaryotaBurkholderia CepaciaMHBSIFT-MSno
ProkaryotaBurkholderia CepaciaBHISIFT-MSno
ProkaryotaBurkholderia CepaciaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaNBSIFT-MSno
ProkaryotaPseudomonas AeruginosaMHBSIFT-MSno
ProkaryotaPseudomonas AeruginosaBHISIFT-MSno
ProkaryotaStaphylococcus AureusBHISIFT-MSno
ProkaryotaStaphylococcus AureusMHBSIFT-MSno
ProkaryotaStaphylococcus AureusNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaNBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaMHBSIFT-MSno
ProkaryotaStenotrophomonas MaltophiliaBHISIFT-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaFusarium CulmorumKing`s B agarUPLC-MSno
ProkaryotaPseudomonas AzotoformansMR-VP (Methyl Red-Vogos Proskeur) mediaSPME/GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaErwinia AmylovoraSBSE/GC-MSno
EukaryotaCystofilobasidium Capitatumartificial nectar mediaGC-MSno
EukaryotaMrakia Gelidaartificial nectar mediaGC-MSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
EukaryotaPuccinia Graminisn/an/ano
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
ProkaryotaChondromyces Crocatusn/an/ano
ProkaryotaPseudomonas Fluorescensn/an/ano
ProkaryotaPseudomonas Corrugatan/an/ano
ProkaryotaPseudomonas Chlororaphisn/an/ano
ProkaryotaPseudomonas Aurantiacan/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaRivularia Sp./Calothrix Parietinan/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTuber Aestivumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MSno
EukaryotaPenicillium PaneumMalt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.no
EukaryotaAscocoryne SarcoidesMinimal mediumPTR-MS and SPME GC-MSno
EukaryotaTrichoderma VirideLow mediumGC/MSno
ProkaryotaBacillus PumilusTSASPME-GCno
ProkaryotaLactobacillus Paracaseicurd-based broth mediumGC/MSyes
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaPaenibacillus Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
ProkaryotaStaphylococcus EquorumSchaeffer’s growth (SG) mediumHS-SPME-GC/MSno
EukaryotaWickerhamomyces Anomalusmedium consisted of glucose (20 g/l), peptone (5 g/l), agar (20 g/l) and amoxicillin (1 g/l)SPME with GC-MSno
EukaryotaWickerhamomyces Anomalussolid-state fermentation starter culture DaquSPME coupled with GC-MSno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno
EukaryotaSaccharomycopsis Vinisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno
EukaryotaWickerhamomyces Anomalussynthetic grape juiceHS-SPMEno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Lactobacillus Plantarumtuna cooking liquidHS-SPME-GC/MSno
Saccharomyces Cerevisiaesea buckthorn juiceHS-SPME-GC–MS/UHPLC–MSno
Pediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


(Z)-heptadec-5-ene

Compound Details

Synonymous names
cis-5-Heptadecene
(Z)-5-Heptadecene
PEQVDTIKHXOELW-LUAWRHEFSA-N
Microorganism:

Yes

IUPAC name(Z)-heptadec-5-ene
SMILESCCCCCCCCCCCC=CCCCC
InchiInChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h9,11H,3-8,10,12-17H2,1-2H3/b11-9-
FormulaC17H34
PubChem ID5352233
Molweight238.5
LogP8.5
Atoms17
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkenes

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCalothrix Sp.n/an/ano


Cyclohexanone

Mass-Spectra

Compound Details

Synonymous names
CYCLOHEXANONE
108-94-1
Ketohexamethylene
Pimelic ketone
Sextone
Nadone
Anon
Anone
Cyclohexanon
Hexanon
Hytrol O
ketocyclohexane
oxocyclohexane
Pimelin ketone
Cykloheksanon
Cicloesanone
Hytrolo
Cyclic ketone
NCI-C55005
RCRA waste number U057
NSC 5711
9003-41-2
MFCD00001625
CHEMBL18850
5QOR3YM052
DTXSID6020359
CHEBI:17854
NSC-5711
Cyclohexanon [Dutch]
Caswell No. 270
Cicloesanone [Italian]
Cykloheksanon [Polish]
CYH
DTXCID00359
CCRIS 5897
UNII-5QOR3YM052
CAS-108-94-1
HSDB 186
EINECS 203-631-1
UN1915
RCRA waste no. U057
EPA Pesticide Chemical Code 025902
cylcohexanone
cylohexanone
cyclo-hexanone
2-cyclohexanone
4-cyclohexanone
AI3-00041
Cyclohexanone,(S)
Cyclohexanon(dutch)
Cyclohexanone ACS grade
BDBM6
Cyclohexanone, 99.8%
WLN: L6VTJ
CYCLOHEXANONE [MI]
bmse000405
EC 203-631-1
CYCLOHEXANONE [FHFI]
CYCLOHEXANONE [HSDB]
CYCLOHEXANONE [IARC]
CYCLOHEXANONE [INCI]
MLS002152896
BIDD:ER0292
Cyclohexanone, LR, >=99%
Cyclohexanone, p.a., 99.0%
Cyclohexanone, AR, >=99.5%
NSC5711
Cyclohexanone, analytical standard
HMS3039C04
Tox21_202121
Tox21_302750
s6236
STL183287
AKOS000119815
DB02060
MCULE-5664385838
UN 1915
Cyclohexanone, ACS reagent, >=99.0%
Cyclohexanone, ReagentPlus(R), 99.8%
NCGC00091786-01
NCGC00091786-02
NCGC00256489-01
NCGC00259670-01
9075-99-4
SMR001224507
Cyclohexanone 5000 microg/mL in Methanol
Cyclohexanone, puriss., >=99.5% (GC)
Cyclohexanone, SAJ first grade, >=98.0%
DB-059799
Cyclohexanone, Selectophore(TM), >=99.5%
NS00001732
Cyclohexanone [UN1915] [Flammable liquid]
Cyclohexanone, JIS special grade, >=99.0%
Cyclohexanone, Vetec(TM) reagent grade, 98%
EN300-19567
C00414
Cyclohexanone, puriss. p.a., >=99.5% (GC)
Q409178
J-520160
F0001-0185
InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H
Z104474256
Microorganism:

Yes

IUPAC namecyclohexanone
SMILESC1CCC(=O)CC1
InchiInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
FormulaC6H10O
PubChem ID7967
Molweight98.14
LogP0.8
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID17854
Supernatural-IDSN0165553

mVOC Specific Details

Boiling Point
DegreeReference
155.6 °C peer reviewed
Volatilization
The Henry's Law constant for cyclohexanone, 9.00X10-6 atm-cu m/mol at 25 degC(1), may be used to estimated the volatilization half-lives of cyclohexanone from a model river and lake. Its half-life in a 1 m deep model river with a 1 m/s current and 3 m/s wind is 4.1 days(2). Its half-life in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 33 days. In view of cyclohexanone's moderate vapor pressure, 4.33 mm Hg at 25 degC(3), and low soil adsorptivity, it would be expected to volatilize from surface layers of soil(2).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 992-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co pp. 15-15 to 15-29 (1982) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. NY,NY: Hemisphere Publ. Corp. 4 Vol (1989)
Soil Adsorption
The Koc for cyclohexanone estimated using structure activity relationships (SAR) is 15(1). A Koc of 17 can be estimated from the water solubility, 23,000 mg/L(2), using a recommended regression equation(3). According to a suggested classification scheme(4), these Koc values indicate that cyclohexanone will be highly mobile in soil.
Literature: (1) Meylan WM, Howard PH; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents, 4th ed pp. 344-5. NY,NY: Wiley (1986) (3) Lyman WJet al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5 mm Hg at 26.4 deg CThe Merck Index. 10th ed. Rahway, New Jersey: Merck Co., Inc., 1983., p. 391
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAKolk et al. 2012
EukaryotaAspergillus FumigatusNANAPerl et al. 2011
EukaryotaCandida AlbicansNANAPerl et al. 2011
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
EukaryotaFusarium OxysporumNAMoisan et al. 2021
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaCalothrix Sp.n/aNAHöckelmann and Jüttner 2004
ProkaryotaPlectonema Sp.n/aNAHöckelmann and Jüttner 2004
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaCryptococcus NemorosusNANALjunggren et al. 2019
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosis7H9 OADCTD/GC-MSno
EukaryotaAspergillus FumigatusColumbia sheep bloodTD/GC-MS and MCC-IMSno
EukaryotaCandida AlbicansColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
EukaryotaFusarium Oxysporum1/5th PDA mediumGC-MSno
ProkaryotaStaphylococcus EpidermidisBHI mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno


6-methylhept-5-en-2-one

Mass-Spectra

Compound Details

Synonymous names
6-METHYL-5-HEPTEN-2-ONE
6-Methylhept-5-en-2-one
110-93-0
Sulcatone
METHYL HEPTENONE
2-Methyl-2-hepten-6-one
5-HEPTEN-2-ONE, 6-METHYL-
6-Methyl-5-heptene-2-one
2-Oxo-6-methylhept-5-ene
Heptenone, methyl-
2-Methyl-6-oxo-2-heptene
prenylacetone
FEMA No. 2707
NSC 15294
6-methyl-hept-5-en-2-one
409-02-9
6-Methyl-hepten-2-one
6-Methyl hept-5-en-2-one
6-methylheptan-5-ene-2-one
DTXSID5021629
CHEBI:16310
NSC66569
MFCD00008905
NSC-15294
448353S93V
DTXCID501629
CAS-110-93-0
EINECS 203-816-7
6-Methyl-5-hepten-2-one (natural)
BRN 1741705
Isoprenylacetone
AI3-05639
UNII-448353S93V
filbert heptenone B
LAUROYLCOENZYMEA
2-Methyl-6-heptenone
6-methyl-5-hepten-2-on
EC 203-816-7
2-methylhept-2-en-6-one
2-methyl-hept-2-en-6-one
5-hepten-2-one, 6-methyl
4-01-00-03493 (Beilstein Handbook Reference)
CHEMBL46340
SCHEMBL157735
FEMA 2707
HSDB 5565
2-METHYL-2-HEPTENE-6-ONE
6-METHYL-5-HEPTANE-2-ONE
6-Methyl-5-hepten-2-one, 99%
NSC15294
EINECS 206-990-2
Tox21_201381
Tox21_302899
6-METHYL-5-HEPTEN-2-KETONE
BBL027733
LMFA12000039
NSC-66569
STK801685
2-METHYL-2-HEPTENE-6-KETONE
AKOS006034959
METHYL-5-HEPTEN-2-ONE, 6-
CS-W011151
FS-3837
HY-W010435
MCULE-3832720881
Sulcatone (6-Methylhept-5-en-2-one)
NCGC00249039-01
NCGC00256420-01
NCGC00258932-01
6-METHYL--5-HEPTEN-2-ONE [FCC]
6-METHYL-5-HEPTANE-2-ONE [FHFI]
DB-040945
M0252
NS00009133
6-Methyl-5-hepten-2-one, analytical standard
EN300-96127
C07287
D77716
6-Methyl-5-hepten-2-one, >=98%, FCC, FG
6-Methyl-5-hepten-2-one, natural, >=98%, FCC
Q3209146
W-108682
6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC
0VT
Microorganism:

Yes

IUPAC name6-methylhept-5-en-2-one
SMILESCC(=CCCC(=O)C)C
InchiInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
FormulaC8H14O
PubChem ID9862
Molweight126.2
LogP1.9
Atoms9
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID16310
Supernatural-IDSN0370375

mVOC Specific Details

Boiling Point
DegreeReference
173 DEG C @ 760 MM HGWeast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330
Solubility
INSOL IN WATER; SOL IN ALL PROP WITH ALCOHOL, ETHER
Literature: Weast, R.C. (ed.). Handbook of Chemistry and Physics. 60th ed. Boca Raton, Florida: CRC Press Inc., 1979., p. C-330
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAHeddergott et al. 2014
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
EukaryotaPythium OligandrumStrong inhibition of growth of plant pathogen Pythium myriotylum;Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.Sheikh et al. 2023
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaStaphylococcus AureusAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaTrichoderma VirideNAHung et al. 2013
ProkaryotaStreptomyces Sp.NAJones et al. 2017
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
ProkaryotaLoktanella Sp.n/aNADickschat et al. 2005_4
ProkaryotaDinoroseobacter Shibaen/aNADickschat et al. 2005_4
ProkaryotaCyanobacteria Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
EukaryotaFusarium Graminearumn/aNABusko et al. 2014
EukaryotaTrichoderma Viriden/aNAWheatley et al. 1997
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
ProkaryotaSaccharomonospora RectivirgulanasoilWilkins 1996
ProkaryotaSaccharomonospora ViridisnasoilWilkins 1996
ProkaryotaThermoactinomyces VulgarisnasoilWilkins 1996
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPhormidium Sp.n/aNASchulz and Dickschat 2007
ProkaryotaRivularia Sp.n/aNASchulz and Dickschat 2007
ProkaryotaTolypothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
ProkaryotaMyxococcus Xanthusn/aNASchulz and Dickschat 2007
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaMetschnikowia PulcherrimaNANALjunggren et al. 2019
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
EukaryotaAureobasidium PullulansNANAMozūraitis et al. 2022
EukaryotaCryptococcus WieringaeNANAMozūraitis et al. 2022
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
EukaryotaPichia FermentansNANAMozūraitis et al. 2022
EukaryotaPichia KluyveriNANAMozūraitis et al. 2022
EukaryotaPichia MembranifaciensNANAMozūraitis et al. 2022
EukaryotaSaccharomyces ParadoxusNANAMozūraitis et al. 2022
EukaryotaTorulaspora DelbrueckiiNANAMozūraitis et al. 2022
EukaryotaMeyerozyma GuilliermondiiNANAZhao et al. 2022
EukaryotaSaturnispora DiversaNANAZhao et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusBrian alendronate supp.SPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusLB mediaHS-SPME/GC×GC-TOFMSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
ProkaryotaStreptomyces Sp.YPD agarGCxGC-TOFMSno
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaLoktanella Sp.n/an/ano
ProkaryotaDinoroseobacter Shibaen/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
EukaryotaFusarium Graminearumyeast extract sucrose agarSPME/GC-MSno
EukaryotaTrichoderma VirideMalt extractGC/MSno
EukaryotaTrichoderma PseudokoningiiMalt extractGC/MSno
ProkaryotaSaccharomonospora RectivirgulaNutrient agar CM3GC/MSno
ProkaryotaSaccharomonospora ViridisNutrient agar CM3GC/MSno
ProkaryotaThermoactinomyces VulgarisNutrient agar CM3GC/MSno
EukaryotaGanoderma LucidumnaGC/MSno
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaTolypothrix Sp.n/an/ano
ProkaryotaActinomycetes Sp.n/an/ano
ProkaryotaMyxococcus Xanthusn/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaMetschnikowia Pulcherrimaliquid YPD mediumGC-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
EukaryotaAureobasidium PullulansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaCryptococcus WieringaeYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia FermentansYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia KluyveriYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaPichia MembranifaciensYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaSaccharomyces ParadoxusYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaTorulaspora DelbrueckiiYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
EukaryotaMeyerozyma Guilliermondiisynthetic grape juiceHS-SPMEno
EukaryotaSaturnispora Diversasynthetic grape juiceHS-SPMEno


2,2,6-trimethylcyclohexan-1-one

Mass-Spectra

Compound Details

Synonymous names
2,2,6-TRIMETHYLCYCLOHEXANONE
2408-37-9
2,2,6-Trimethylcyclohexan-1-one
Cyclohexanone, 2,2,6-trimethyl-
2,6,6-Trimethylcyclohexanone
1,1,3-Trimethyl-2-cyclohexanone
FEMA No. 3473
CQ3ZL1YW7R
(+/-)-2,2,6-Trimethylcyclohexanone
NSC-401659
UNII-CQ3ZL1YW7R
2,6,6-Trimethylcyclohexan-1-one
EINECS 219-309-9
NSC401659
NSC 401659
2,6-Trimethylcyclohexanone
Cyclohexanone,2,6-trimethyl-
SCHEMBL107630
1,3-Trimethyl-2-cyclohexanone
2,2,6-trimethyl-cyclohexanone
2,6-Trimethylcyclohexan-1-one
DTXSID20862925
2,2,6-trimethyl-cyclohexan-1-one
AMY38174
MFCD00045550
AKOS015903247
HY-W077671
AS-44336
DB-046342
2,2,6-TRIMETHYLCYCLOHEXANONE [FHFI]
CS-0113167
NS00048710
T3944
J-015344
Q27275646
InChI=1/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H
62861-88-5
Microorganism:

Yes

IUPAC name2,2,6-trimethylcyclohexan-1-one
SMILESCC1CCCC(C1=O)(C)C
InchiInChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
FormulaC9H16O
PubChem ID17000
Molweight140.22
LogP2.4
Atoms10
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID212570
Supernatural-IDSN0477038

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaCalothrix Sp.n/aNASchulz and Dickschat 2007
ProkaryotaPlectonema Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno


1-methyl-4-prop-1-en-2-ylcyclohexene

Mass-Spectra

Compound Details

Synonymous names
LIMONENE
Dipentene
138-86-3
Cinene
Cajeputene
DL-Limonene
Kautschin
Dipenten
Eulimen
Nesol
p-Mentha-1,8-diene
1,8-p-Menthadiene
Cajeputen
Limonen
Cinen
Inactive limonene
Acintene DP dipentene
(+/-)-Limonene
1-Methyl-4-(1-methylethenyl)cyclohexene
Cyclohexene, 1-methyl-4-(1-methylethenyl)-
Unitene
alpha-Limonene
Flavor orange
Orange flavor
Goldflush II
4-Isopropenyl-1-methylcyclohexene
Acintene DP
4-Isopropenyl-1-methyl-1-cyclohexene
Dipanol
Di-p-mentha-1,8-diene
1,8(9)-p-Menthadiene
d,l-Limonene
Limonene, dl-
7705-14-8
Dipentene 200
(+-)-Dipentene
DL-4-Isopropenyl-1-methylcyclohexene
(+-)-Linonene
Caswell No. 526
delta-1,8-Terpodiene
p-Mentha-1,8-diene, dl-
(+-)-alpha-Limonene
Dipentene, crude
MENTHA-1,8-DIENE (DL)
NSC 21446
PC 560
1-Methyl-4-isopropenyl-1-cyclohexene
Terpodiene
1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene
Ciene
1-methyl-4-prop-1-en-2-ylcyclohexene
Cyclil decene
HSDB 1809
Limonene, (+/-)-
NSC 844
Orange x
Dipentene, technical grade
p-Mentha-1,8-diene, (+-)-
.alpha.-Limonene
DIPENTENE (+-)
EINECS 205-341-0
EINECS 231-732-0
1-Methyl-p-isopropenyl-1-cyclohexene
EPA Pesticide Chemical Code 079701
Mentha-1,8-diene
DTXSID2029612
UNII-9MC3I34447
CHEBI:15384
AI3-00739
NSC-844
NSC-21446
(+-)-(RS)-limonene
DL-p-mentha-1,8-diene
Mentha-1,8-diene, DL
.delta.-1,8-Terpodiene
8016-20-4
9MC3I34447
Terpenes and Terpenoids, limonene fraction
Methyl-4-isopropenylcyclohexene
DTXCID209612
NSC844
65996-98-7
(1)-1-Methyl-4-(1-methylvinyl)cyclohexene
1-Methyl-4-isopropenylcyclohexene
Methyl-4-isopropenyl-1-cyclohexene
NSC21446
Methyl-4-(1-methylethenyl)cyclohexene
NCGC00163742-03
4-(1-methylethenyl)-1-methyl-cyclohexene
(+/-)-1-METHYL-4-(1-METHYLETHENYL)CYCLOHEXENE
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (.+/-.)-
Limonene 1000 microg/mL in Isopropanol
CAS-138-86-3
4-mentha-1,8-diene
TERPIN MONOHYDRATE IMPURITY C (EP IMPURITY)
TERPIN MONOHYDRATE IMPURITY C [EP IMPURITY]
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (R)-
UN2052
Achilles dipentene
Dipentene, tech.
4-isopropenyl-1-methyl-cyclohexene
Nesol/from Table/
c0626
p-Mentha-1, dl-
d(R)-4-Isopropenyl-1-methylcyclohexene
limonene, (+-)-
(.+-.)-Limonene
(.+-.)-Dipentene
p-Menthane/from Table/
4 Mentha 1,8 diene
LIMONENE [HSDB]
LIMONENE [MI]
(.+/-.)-Dipentene
(.+/-.)-Limonene
DIPENTENE [VANDF]
DIPENTEN [WHO-DD]
Cyclohexene, (.+-.)-
Dipentene, p.a., 95%
(+-)-LIMONENE
1-METHYL-4-PROP-1-EN-2-YL-CYCLOHEXENE
p-Mentha-1,8(9)-diene
CHEMBL15799
(.+/-.)-.alpha.-Limonene
(+/-)-p-Mentha-1,8-diene
p-Mentha-1, (.+-.)-
HMS3264E05
Pharmakon1600-00307080
HY-N0544
LIMONENE, (+/-)-(II)
Tox21_112068
Tox21_201818
Tox21_303409
MFCD00062992
NSC757069
STK801934
1-methyl-4-isopropenylcyclohex-1-ene
LIMONENE, (+/-)- [II]
AKOS009031280
Cyclohexene, 4-Isopropenyl-1-methyl-
USEPA/OPP Pesticide Code 079701
WLN: L6UTJ A1 DY1 & U1
CCG-214016
FS-8076
MCULE-2462317444
p-Mentha-1,8-diene, (.+/-.)-
SB44847
UN 2052
NCGC00163742-01
NCGC00163742-02
NCGC00163742-04
NCGC00163742-05
NCGC00257291-01
NCGC00259367-01
turpentine oil terpenes limonene fraction
8050-32-6
NCI60_041856
1-methyl-4-(1-methylethenyl) cylcohexene
1-methyl-4-(prop-1-en-2-yl)cyclohexene
Dipentene [UN2052] [Flammable liquid]
Cyclohexene, 1-methyl-4-(1-methylethynyl)
DB-053490
DB-072716
CS-0009072
L0046
NS00067923
EN300-21627
C06078
D00194
E88572
AB01563249_01
Q278809
SR-01000872759
CYCLOHEXENE 1-METHYL-4-(1-METHYLETHENYL)-
J-007186
J-520048
SR-01000872759-1
4B4F06FC-8293-455D-8FD5-C970CDB001EE
Dipentene, mixt. of limonene, 56-64%, and terpinolene, 20-25%
1-Methyl-4-(1-methylethenyl)-or 1-methyl-4-isopropenyl-cyclohex-1-ene
555-08-8
65996-99-8
8022-90-0
Microorganism:

Yes

IUPAC name1-methyl-4-prop-1-en-2-ylcyclohexene
SMILESCC1=CCC(CC1)C(=C)C
InchiInChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3
FormulaC10H16
PubChem ID22311
Molweight136.23
LogP3.4
Atoms10
Bonds1
H-bond Acceptor0
H-bond Donor0
Chemical Classificationterpenes
CHEBI-ID15384
Supernatural-IDSN0434098

mVOC Specific Details

Boiling Point
DegreeReference
NA °C peer reviewed
Volatilization
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). The Henry's Law constant for alpha- and beta-pinene have been measured as 0.134 and 0.0679 atm-cu m/mole respectively at 25 deg C(2). These Henry's Law constants indicate that alpha- and beta-pinene are expected to volatilize rapidly from water surfaces(3). Based on these Henry's Law constants, 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 3.4 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 4.6 days(SRC). alpha- and beta-Pinene's Henry's Law constants indicate that volatilization from moist soil surfaces may occur(SRC). alpha- and beta-Pinene are expected to volatilize from dry soil surfaces(SRC) based upon respective vapor pressures of 4.75 and 2.93 mm Hg at 25 deg C(1).
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010; Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) Copolovici LO, Niinemets U; Chemosphere 61: 1390-400 (2005) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for limonene is estimated as 0.032 atm-cu m/mole(SRC) derived from its vapor pressure, 1.55 mm Hg(1), and water solubility, 7.57 mg/L(2). This Henry's Law constant indicates that limonene is expected to volatilize rapidly 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 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). Limonene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of limonene from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Boublik T et al; The vapor pressures of pure substances. Vol. 17. Amsterdam, Netherlands: Elsevier Sci Publ (1984) (2) Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #The Henry's Law constant for d-limonene is reported as 0.0281 atm-cu m/mole(1). This Henry's Law constant indicates that d-limonene 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 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.6 days(SRC). d-Limonene's reported Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of d-limonene from dry soil surfaces may exist based upon a vapor pressure of 1.98 mm Hg(3).
Literature: (1) Copolovici LO, Niinemets U Chemosphere 61: 1390-400 (2005) (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 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
Solubility
In water, 0.65 to 2.1 mg/L at 25 deg C /primary pinene constituents of turpentine oil/
Literature: USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf
Literature: #Insol 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. 1822
Literature: #Soluble in 5 volumes alcohol; miscible with benzene, chloroform, ether, carbon disulfide, petroleum ether and oils.
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1822
Literature: #SLIGHTLY SOL IN WATER; SOL IN 3 VOL ALCOHOL; MISCIBLE WITH CARBON DISULFIDE, GLACIAL ACETIC ACID
Literature: The Merck Index. 9th ed. Rahway, New Jersey: Merck & Co., Inc., 1976., p. 883
Literature: #In water, 7.57 mg/L at 25 deg C
Literature: Miller DJ, Hawthorne SB; J Chem Eng Data 44: 315-8 (2000)
Literature: #Miscible with alcohol
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1021
Literature: #Miscible with alcohol, ether.
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2827
Literature: #Slightly soluble 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. 1262
Literature: #Soluble in 2 vol 90% alcohol, 1 volume glacial acetic acid; miscible with absolute alcohol, carbon disulfide
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1262
Literature: #In water, 13.8 mg/L at 25 deg C
Literature: Massaldi HA, King CJ; J Chem Eng Data 18: 393-7 (1973)
Literature: #Miscible with ethanol and ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-338
Literature: #Miscible with fixed oils; slightly soluble in glycerin; insoluble in propylene glycol
Literature: Lewis, R.J. Sr. (ed) Sax's Dangerous Properties of Industrial Materials. 12th Edition. Wiley-Interscience, Wiley & Sons, Inc. Hoboken, NJ. 2012., p. V4: 2741
Soil Adsorption
Turpentine typically contains alpha-pinene (59%), beta-pinene (24%) and other isomeric terpenes(1). Using a structure estimation method based on molecular connectivity indices(2), the Koc of alpha- and beta-pinene can be estimated to be 1000(SRC). According to a classification scheme(3), this estimated Koc value suggests that alpha- and beta-pinene are expected to have low mobility in soil.
Literature: (1) USEPA; Screening-Level Hazard Characterization, Bicyclic Terpene Hydrocarbons Category, September 2010. Available from, as of Dec 26, 2014: http://www.epa.gov/chemrtk/hpvis/hazchar/Category_Bicyclic%20Terpene%20Hydrocarbons_%20September_2010.pdf (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Dec 27, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc for limonene can be estimated to be 1,100(SRC). According to a classification scheme(2), this estimated Koc value suggests that limonene is expected to have low mobility in soil(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Literature: #Using a structure estimation method based on molecular connectivity indices(1), the Koc of d-limonene can be estimated to be 1120(SRC). According to a classification scheme(2), this estimated Koc value suggests that d-limonene is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Apr 24, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.25 to 0.67 kPa at 20 deg C (1.9 to 5 mm Hg)CDC; International Chemical Safety Cards (ICSC) 2012. Turpentine, ICSC 1063. Atlanta, GA: Centers for Disease Prevention & Control. National Institute for Occupational Safety & Health (NIOSH). Ed Info Div. Available from, as of Dec 26, 2014: http://www.cdc.gov/niosh/ipcs/icstart.html
1.55 mm Hg at 25 deg C /extrapolated/Boublik, T., Fried, V., and Hala, E., The Vapour Pressures of Pure Substances. Second Revised Edition. Amsterdam: Elsevier, 1984.
1.98 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston,TX: Gulf Pub Co (1994)
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAAhmed et al. 2018
EukaryotaAspergillus FumigatusNANAKoo et al. 2014
EukaryotaPythium OligandrumStrong inhibition of growth of plant pathogen Pythium myriotylum;Pythium oligandrum GAQ1 strain was isolated from soil from a field where infected ginger was growing in Laiwu district, Jinan City, Shandong Province, China. China General Microbiological Culture Collection Center (CGMCC) deposit number No. 17470.Sheikh et al. 2023
ProkaryotaEscherichia ColiNAKarami et al. 2017
EukaryotaAspergillus ClavatusNADickschat et al. 2018
EukaryotaAspergillus FischeriNADickschat et al. 2018
EukaryotaHypoxylon AnthochroumNAMacías-Rubalcava et al. 2018
EukaryotaAmanita OvoideaFranceBreheret et al. 1997
EukaryotaCantharellus CibariusFranceBreheret et al. 1997
EukaryotaClitocybe OdoraFranceBreheret et al. 1997
EukaryotaCortinarius CinnamomeusFranceBreheret et al. 1997
EukaryotaCystoderma AmianthinumFranceBreheret et al. 1997
EukaryotaCystoderma CarchariasFranceBreheret et al. 1997
EukaryotaMycena PuraFranceBreheret et al. 1997
EukaryotaMycena RoseaFranceBreheret et al. 1997
EukaryotaTricholoma CaligatumFranceBreheret et al. 1997
EukaryotaTricholoma SulphureumFranceBreheret et al. 1997
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
ProkaryotaPaenibacillus Polymyxaantifungal effects against Rhizopus stoloniferisolated from an ancient tree Cryptomeria fortune and deposited in China General Microbiological Culture Collection Center (CGMCC No. 15733)Wu et al. 2020
EukaryotaTrichoderma Asperellumreduce downy mildew severity on Vitis vinifera (grapevine plants)Cotxarrera et al., 2002Lazazzara et al. 2021
EukaryotaTrichoderma Atroviridereduce downy mildew severity on Vitis vinifera (grapevine plants)Pertot et al., 2008Lazazzara et al. 2021
EukaryotaTrichoderma Harzianumreduce downy mildew severity on Vitis vinifera (grapevine plants)Eladet al., 1997Lazazzara et al. 2021
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
EukaryotaTrichoderma VirideNAHung et al. 2013
EukaryotaTuber BrumaleFortywoodland of the Basilicata regionMauriello et al. 2004
EukaryotaTrichoderma Virensn/aNACrutcher et al. 2013
EukaryotaTrichoderma Atroviriden/aNACrutcher et al. 2013
EukaryotaTrichoderma Reesein/aNACrutcher et al. 2013
EukaryotaCladosporium CladosporioidesNAHedlund et al. 1995
EukaryotaCladosporium HerbarumNAHedlund et al. 1995
EukaryotaPenicillium SpinulosumNAHedlund et al. 1995
EukaryotaMortierella Isabellinamor horizon of a spruce forest soil southeastern SwedenBengtsson et al. 1991
ProkaryotaPseudomonas Brassicacearumreduces mycelium growth and sclerotia germination of Sclerotinia sclerotiorum USB-F593; lyses red blood cellsrhizosphere of bean plants, southern ItalyGiorgio et al. 2015
EukaryotaLentinula EdodesnanaÇağlarırmak et al. 2007
ProkaryotaStreptomyces Citreusn/aNASchulz and Dickschat 2007
ProkaryotaCalothrix Sp.n/aNAHöckelmann and Jüttner 2004
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaPseudomonas Fragin/aNAErcolini et al. 2009
ProkaryotaCalothrix Parietinan/aNAHoeckelmann et al. 2004
ProkaryotaCalothrix Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Notatumn/aNAHoeckelmann et al. 2004
ProkaryotaPlectonema Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaPhormidium Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaTolypothrix Distortan/aNAHoeckelmann et al. 2004
ProkaryotaRivularia Sp.n/aNAHoeckelmann et al. 2004
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
EukaryotaTuber Magnatumn/aItalian geographical areas ( Umbria, Piedmont, Marche, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al. 2008
EukaryotaTrichoderma Pseudokoningiin/aNAWheatley et al. 1997
EukaryotaEmericella Nidulanscompost Fischer et al. 1999
EukaryotaPenicillium Brevicompactumcompost Fischer et al. 1999
EukaryotaPenicillium Clavigerumcompost Fischer et al. 1999
EukaryotaPenicillium Glabrumcompost Fischer et al. 1999
EukaryotaPenicillium Crustosumcompost Fischer et al. 1999
ProkaryotaStreptomyces Sp.nabreathing zone of a waste collection workerWilkins 1996
ProkaryotaStaphylococcus Sciurinafrom the gut flora of pea aphid Acyrthosiphon pisum honeydewLeroy et al. 2011
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
EukaryotaSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesCampos Ziegenbein et al. 2006
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaPleurotus EryngiinanaUsami et al. 2014
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Meyerozyma GuilliermondiiXiong et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusAMMTD/GC-MSno
EukaryotaAspergillus FumigatusYPDTD/GC-MSno
EukaryotaPythium OligandrumV8 juice agarSPME/GC-MS/MSyes
ProkaryotaEscherichia ColiMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaAspergillus Clavatusmedium 129CLSA-GCMSno
EukaryotaAspergillus Fischerimedium 129CLSA-GCMSyes
EukaryotaHypoxylon Anthochroumrice medium (RM, 300g of rice and 300ml of water)SPME, GC-MSyes
EukaryotaAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
EukaryotaCantharellus Cibariusforest soilsolvent extraction, headspace, GCMSno
EukaryotaClitocybe Odoraforest soilsolvent extraction, headspace, GCMSno
EukaryotaCortinarius Cinnamomeusforest soilsolvent extraction, headspace, GCMSno
EukaryotaCystoderma Amianthinumforest soilsolvent extraction, headspace, GCMSno
EukaryotaCystoderma Carchariasforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Puraforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Roseaforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Sulphureumforest soilsolvent extraction, headspace, GCMSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaPaenibacillus PolymyxaLB agar and M49 (minimal) mediaSPME/GC-MSyes
EukaryotaTrichoderma AsperellumPDA mediaHS-SPME/GC-MSno
EukaryotaTrichoderma AtroviridePDA mediaHS-SPME/GC-MSno
EukaryotaTrichoderma HarzianumPDA mediaHS-SPME/GC-MSno
ProkaryotaStaphylococcus EpidermidisBHI mediaHS-SPME/GC×GC-TOFMSno
EukaryotaTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSyes
EukaryotaTuber Brumalemicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS no
EukaryotaTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS no
EukaryotaCladosporium CladosporioidesGC-MSno
EukaryotaCladosporium HerbarumGC-MSno
EukaryotaPenicillium SpinulosumGC-MSno
EukaryotaMortierella Isabellinamalt extact agardiethyl extraction, GC-MSno
ProkaryotaPseudomonas BrassicacearumKing's B AgarSPME-GC/MSno
EukaryotaLentinula EdodesnaGC/MSno
ProkaryotaStreptomyces Citreusn/an/ano
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaSerratia Proteamaculansn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaPseudomonas Fragin/an/ano
ProkaryotaCalothrix Parietinan/an/ano
ProkaryotaPlectonema Notatumn/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPhormidium Sp.n/an/ano
ProkaryotaTolypothrix Distortan/an/ano
ProkaryotaRivularia Sp.n/an/ano
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaTrichoderma PseudokoningiiLow mediumGC/MSno
EukaryotaEmericella Nidulansyest extract sucroseTenax/GC-MSno
EukaryotaPenicillium Brevicompactumyest extract sucroseTenax/GC-MSno
EukaryotaPenicillium Clavigerumyest extract sucroseTenax/GC-MSno
EukaryotaPenicillium Glabrumyest extract sucroseTenax/GC-MSno
EukaryotaPenicillium Crustosumyest extract sucroseTenax/GC-MSno
ProkaryotaStreptomyces Sp.Nutrient agar CM3 + 50mg/l actidioneGC/MSno
ProkaryotaStaphylococcus Sciuri876 liquid mediumSPME-GC/MSno
EukaryotaPenicillium CommuneDG18GC/MSno
EukaryotaSpongiporus LeucomallellusnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno