Results for:
chemical Classification: terpenoids

3,7-dimethylocta-1,6-dien-3-yl Propanoate

Mass-Spectra

Compound Details

Synonymous names
Linalyl propionate
144-39-8
Linalyl propanoate
3,7-dimethylocta-1,6-dien-3-yl propanoate
Linalool propionate
1,6-OCTADIEN-3-OL, 3,7-DIMETHYL-, PROPANOATE
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate
Propionic acid, linalyl ester
FEMA No. 2645
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate
3,7-dimethylocta-1,6-dien-3-yl propionate
Linalyl n-propionate
3,7-Dimethyl-1,6-octadien-3-ol propanoate
3,7-Dimethyl-1,6-octadien-3-yl propanoate
3,7-Dimethyl-1,6-octadien-3-yl propionate
DTXSID1047574
(1)-1,5-Dimethyl-1-vinylhex-4-enyl propionate
BI845A018T
NSC-46139
EINECS 205-627-5
EINECS 305-130-4
NSC 46139
Propionic Acid Linalyl Ester
UNII-BI845A018T
AI3-24353
Propionic acid, linalyl ester (6CI)
SCHEMBL538489
CHEMBL3186660
DTXCID9027574
LINALYL PROPIONATE [FCC]
1, 3,7-dimethyl-, propanoate
1, 3,7-dimethyl-, propionate
FEMA 2645
LINALYL PROPIONATE [FHFI]
CHEBI:174062
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7CI,8CI)
(+/-)-LINALYL PROPIONATE
NSC46139
Tox21_302590
BBL028020
MFCD00048607
STL372904
AKOS015955727
MCULE-2906319134
Linalyl propionate, >=95%, FCC, FG
NCGC00256878-01
CAS-144-39-8
VS-08647
1,5-Dimethyl-1-vinyl-4-hexenyl propionate
DB-042731
CS-0318525
L0265
NS00012799
1,5-Dimethyl-1-vinyl-4-hexenyl propionate #
D91259
Q27274686
methyl?2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Microorganism:

Yes

IUPAC name3,7-dimethylocta-1,6-dien-3-yl propanoate
SMILESCCC(=O)OC(C)(CCC=C(C)C)C=C
InchiInChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3
FormulaC13H22O2
PubChem ID61098
Molweight210.31
LogP3.8
Atoms15
Bonds7
H-bond Acceptor2
H-bond Donor0
Chemical Classificationterpenoids
CHEBI-ID174062
Supernatural-IDSN0405147

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Philanthiantifungal activity against Aspergillus parasiticus TISTR 3276 and Aspergillus flavus PSRDC-4NABoukaew and Prasertsan 2020
ProkaryotaSerratia Proteamaculansn/aNAErcolini et al. 2009
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Philanthisterile wheat seedsGC-MSno
ProkaryotaSerratia Proteamaculansn/an/ano
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol

Mass-Spectra

Compound Details

Synonymous names
CARVEOL
99-48-9
p-Mentha-6,8-dien-2-ol
p-Mentha-1,8-dien-6-ol
2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol
L-Carveol
(-)-Carveol
1-Methyl-4-isopropenyl-6-cyclohexen-2-ol
2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-ol
p-Mentha-1(6),8-dien-2-ol
2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
5-Isopropenyl-2-methyl-2-cyclohexen-1-ol
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-
5-isopropenyl-2-methylcyclohex-2-en-1-ol
2-Methyl-5-isopropenyl-2-cyclohexen-1-ol
NSC 68313
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enol
6,8-p-Menthadien-2-ol
DTXSID3024736
CHEBI:23046
(Z)-Carveol
FEMA No. 2247
MFCD00062993
EINECS 202-757-4
2-Methyl-5(1-methylethenyl)cyclohex-2-ene-1-ol
2-Methyl-5-[1-methylethenyl]-2-cyclohexen-1-ol
(1S-trans)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-ol
laevo-carveol
CCRIS 6219
p-Mentha-6,8-dien-2-ol (VAN)
BRN 1861032
a carveol
AI3-27596
MFCD00869995
laevo-(Z)-carveol
p-Mentha-6, l-
UPCMLD-DP073
Allyl 4-aminobutylcarbamate
SCHEMBL56868
2-06-00-00102 (Beilstein Handbook Reference)
L-p-mentha-6-8-dien-2-ol
DTXCID104736
GTPL6417
CHEMBL1385229
UPCMLD-DP073:001
FEMA 2247
NSC68313
Tox21_200175
NSC-68313
AKOS015915605
CS-W018086
HY-W017370
CAS-99-48-9
NCGC00091404-01
NCGC00091404-03
NCGC00091404-04
NCGC00257729-01
WLN: L6UTJ AQ B1 EY1 & U1
AS-66951
SY319013
1H-Imidazol-1-amine, 2-methyl-4-nitro-
DB-045454
DB-080605
NS00012077
2-Methyl-5-(1-propen-2-yl)-2-cyclohexenol
D77822
2-Cyclohexen-1-ol,2-methyl-5-(1-methylethenyl)-
Q2920205
20307-86-2
Microorganism:

No

IUPAC name2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol
SMILESCC1=CCC(CC1O)C(=C)C
InchiInChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3
FormulaC10H16O
PubChem ID7438
Molweight152.23
LogP2.1
Atoms11
Bonds1
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalkenes alcohols terpenoids
CHEBI-ID23046
Supernatural-IDSN0020577

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaTuber Magnatumn/aItalian geographical areas ( Piedmont, Emilia Romagna, Border region area between Emilia Romagna and Marche, Tuscany, Molise)Gioacchini et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no


1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

Mass-Spectra

Compound Details

Synonymous names
Fenchol
FENCHYL ALCOHOL
1632-73-1
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
(+)-Fenchol
2-Fenchanol
1,3,3-TRIMETHYL-2-NORBORNANOL
2-Norbornanol, 1,3,3-trimethyl-
3,3-Dimethyl-8,9-dinorbornan-2-ol
2217-02-9
1,3,3-Trimethylbicyclo(2.2.1)heptan-2-ol
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-
DTXSID1041970
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-
MFCD00066640
fenchylic alcohol
FENCHYL ALCOHOL (OD)
.alpha.-Fenchol
Fenchol, exo-
FEMA No. 2480
(1R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol
EINECS 216-639-5
UNII-410Q2GK1HF
AI3-00733
(1S,2R,4R)-1,3,3-TRIMETHYL-BICYCLO[2.2.1]HEPTAN-2-OL
MFCD00003760
2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol
SCHEMBL58038
(1S,2S,4R)-1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-ol
410Q2GK1HF
1,3,3-Trimethyl-2-norborneol
CHEMBL1907996
DTXCID9021970
FEMA 2480
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1R-endo)-
HY-N7107
Tox21_303498
s5379
AKOS006230299
CCG-266251
MCULE-1749201613
SMP2_000026
NCGC00257282-01
BS-16080
SY115529
CAS-1632-73-1
CS-0081213
F0921
NS00012482
NS00080127
D70275
EN300-296384
1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol #
AB-131/40897226
Q417941
Microorganism:

Yes

IUPAC name1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C2CCC(C2)(C1O)C)C
InchiInChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3
FormulaC10H18O
PubChem ID15406
Molweight154.25
LogP2.5
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols terpenoids
CHEBI-ID15405
Supernatural-IDSN0140319

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCystoderma CarchariasFranceBreheret 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
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCystoderma Carchariasforest 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


(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol

Mass-Spectra

Compound Details

Synonymous names
farnesol
trans,trans-Farnesol
106-28-5
(E,E)-Farnesol
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
4602-84-0
trans-Farnesol
(2E,6E)-Farnesol
2-trans,6-trans-Farnesol
All-trans-Farnesol
Farnesyl alcohol
3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
Inhibitor A2
FCI 119a
2,6-Di-trans-Farnesol
(E)-farnesol
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-
HSDB 445
2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)-
2E,6E-farnesol
3,7,11-trimethyldodeca-2,6,10-trien-1-ol
3,7,11-Trimethyl-2,6,10-dodecatrienol
CHEBI:16619
X23PI60R17
(2-trans,6-trans)-farnesol
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
Trimethyl dodecatrienol
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (E,E)-
CIS-TRANS-FARNESOL
EINECS 225-004-1
UNII-EB41QIU6JL
NSC 60597
EPA Pesticide Chemical Code 128911
Nikkosome
AI3-44561
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
MFCD00002918
FEMA No. 2478
EB41QIU6JL
DTXCID80196591
transfarnesol
UNII-X23PI60R17
trans- farnesol
trans,trans-Farnesol; trans-Farnesol
.beta.-Farnesol
E,E-farnesol
all-trans farnesol
(E,E)farnesol
FOF
trans,trans farnesol
(E,)-arnesol
Farnesol (6CI)
(E,E,)-farnesol
Farnesol, 95%
trans, trans-Farnesol
ALL-E-FARNESOL
Farnesol (2E,6E)
Farnesol, (E,E)-
Farnesol, trans, trans
ST072172
2E,6E-Farnesyl alcohol
mixture of isomers,95%
Spectrum5_002027
trans,trans-alpha-farnesol
trans,trans-Farnesol, 96%
trans,trans-Farnesol, 97%
SCHEMBL58068
2-trans-S-6-trans-farnesol
BSPBio_002660
Farnesol, analytical standard
CHEMBL25308
SPECTRUM1501022
(E)-.BETA.-FARNESOL
DTXSID2040789
(E,E)-2,6-FARNESOL
BDBM11021
CHEBI:26199
CHEBI:28600
FARNESOL, (2E,6E)-
HY-Y0248A
AMY33538
BCP22704
Tox21_302034
AC-422
BBL027412
CCG-38862
s4941
STL372743
AKOS004907430
LMPR0103010001
NCGC00095654-01
NCGC00095654-02
NCGC00095654-03
NCGC00095654-04
NCGC00095654-05
NCGC00255293-01
trans,trans-Farnesol, analytical standard
AS-16107
LS-14447
CAS-4602-84-0
FARNESOL TRANS,TRANS-FARNESOL [MI]
CS-0031456
FEMA NO. 2478, (2E,6E)-
NS00007807
T0608
C01126
EN300-1692687
A801411
Q420449
Q-201851
W-109985
BRD-K24656285-001-01-0
(2E, 6E)-3,7,11-trimethyl2,6,10-dodecatrien-1-ol
(E,E,)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
F1905-7040
Z2315575130
(2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trien-1-ol
(E,E)-3,7,11-TRIMETHYL-2,6,10-DODECATNEN-1-OL
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl- (8CI,9CI)
A2865747-EC66-4B9C-A593-0A066A438904
(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
3,7,11-TRIMETHYLDODECA-2-TRANS,6-TRANS,10-TRIEN-1-OL
InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11
trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol, (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
Microorganism:

Yes

IUPAC name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
SMILESCC(=CCCC(=CCCC(=CCO)C)C)C
InchiInChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
FormulaC15H26O
PubChem ID445070
Molweight222.37
LogP4.8
Atoms16
Bonds7
H-bond Acceptor1
H-bond Donor1
Chemical Classificationalcohols terpenoids
CHEBI-ID16619
Supernatural-IDSN0053384-04

mVOC Specific Details

Boiling Point
DegreeReference
283 median
Volatilization
The Henry's Law constant for farnesol is estimated as 2.5X10-4 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that farnesol 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 9 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 7 days(SRC). Farnesol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 3.9X10-5 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Lyman WJ; p. 31 in Environmental Exposure From Chemicals Vol I, Neely WB, Blau GE, eds, Boca Raton, FL: CRC Press (1985)
Solubility
Soluble in three volumes of 70% alcohol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 14th Edition. John Wiley & Sons, Inc. New York, NY 2001., p. 484
Literature: #SOL IN ALCOHOL: 1:3 IN 70% ALCOHOL
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 201
Literature: #Solubility in alcohol: 1 mL in 1 mL 95% ethanol
Literature: FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003)
Literature: #Insoluble in water
Literature: FCC; Food chemicals codex. Committee on Food Chemicals Codex, Food and Nutrition Board, Institute of Medicine. 5th.. Washington, DC: National Academy Press p. 562 (2003)
Literature: #In water, 1.7 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 6, 2007: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of farnesol can be estimated to be 1,300(SRC). According to a classification scheme(2), this estimated Koc value suggests that farnesol is expected to have low mobility in soil.
Literature: (1) Meylan WM et al; Environ Sci Technol 26: 1560-67 (1992) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.94X10-5 mm Hg at 25 deg C (est)US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Feb 6, 2007: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
MS-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida DubliniensisNANAMartins et al. 2007
EukaryotaCandida AlbicansNANAMartins et al. 2007
EukaryotaCandida AlbicansNANAFitzgerald et al. 2022
ProkaryotaStaphylococcus EpidermidisNALemfack et al. 2016
ProkaryotaStaphylococcus Epidermidisclinical isolate,noseLemfack et al. 2016
ProkaryotaStaphylococcus Epidermidisclinical isolate,catheterLemfack et al. 2016
ProkaryotaStaphylococcus Haemolyticusclinical isolate,human skinLemfack et al. 2016
ProkaryotaStaphylococcus Intermediusclinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Schleifericlinical isolateLemfack et al. 2016
ProkaryotaStaphylococcus Warnericlinical isolate,human skinLemfack et al. 2016
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
ProkaryotaStigmatella Aurantiacan/aNADickschat et al. 2005_5
ProkaryotaStigmatella Aurantiacan/aNASchulz and Dickschat 2007
EukaryotaPleurotus EryngiinanaUsami et al. 2014
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
EukaryotaHanseniaspora UvarumNANAMozūraitis et al. 2022
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida DubliniensisRPMISPME/GC-MSno
EukaryotaCandida AlbicansRPMISPME/GC-MSno
EukaryotaCandida AlbicansYPDSPME/GC-MSno
ProkaryotaStaphylococcus Epidermidisbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Haemolyticusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Intermediusbrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Schleiferibrain heart infusion mediumPorapak / GC/MSno
ProkaryotaStaphylococcus Warneribrain heart infusion mediumPorapak / GC/MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaStigmatella Aurantiacan/an/ano
EukaryotaPleurotus EryngiinaGC/MS, GC-O, AEDAno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
EukaryotaHanseniaspora UvarumYPD-agar plates (1% yeast extract, 1% peptone, 2% dextrose, 2% agar)SPME-GC-MSno
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-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


1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Mass-Spectra

Compound Details

Synonymous names
camphor
76-22-2
2-Camphanone
DL-Camphor
2-Bornanone
(+/-)-Camphor
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one
Bornan-2-one
(+)-Camphor
Alphanon
Kampfer
21368-68-3
Formosa camphor
Laurel camphor
Matricaria camphor
Camphor, synthetic
Bornane, 2-oxo-
1,7,7-Trimethylnorcamphor
464-48-2
Japan camphor
2-Camphonone
Huile de camphre
2-Kamfanon
l-(-)-Camphor
2-Keto-1,7,7-trimethylnorcamphane
1,7,7-Trimethylbicyclo[2.2.1]-2-heptanone
D-(+)-Camphor
Norcamphor, 1,7,7-trimethyl-
DTXSID5030955
CHEBI:36773
4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
DL-Bornan-2-one
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-
Caswell No. 155
SYNTHETIC CAMPHOR
DTXCID3010955
1,7,7-Trimethylbicyclo(2.2.1)-2-heptanone
1,7,7-Trimethylbicyclo(2.2.1)heptan-2-one
Zang Qi
HSDB 37
(-)-Alcanfor
MFCD00074738
( inverted exclamation markA)-Camphor
Camphor, (1R,4R)-(+)-
Camphor, (+/-)-
EINECS 200-945-0
EINECS 244-350-4
UNII-5TJD82A1ET
EPA Pesticide Chemical Code 015602
BRN 1907611
BRN 3196099
AI3-18783
(1RS,4RS)-1,7,7-trimethylbicyclo(2.2.1)heptan-2-one
Formosa
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (.+/-.)-
Camphor (USP)
EC 200-945-0
0-07-00-00135 (Beilstein Handbook Reference)
4-07-00-00213 (Beilstein Handbook Reference)
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)-
racemic camphor
NSC26351
DisperseYellow3
MFCD00064149
Camphor, natural
DL-2-Bornanone
8008-51-3
()-Camphor
Heet (Salt/Mix)
Sarna (Salt/Mix)
(?)-Camphor
dl-Camphor (JP17)
(.+/-.)-Camphor
SCHEMBL16068
Camphor, (.+/-.)-
MLS001055495
CHEMBL15768
DivK1c_000724
GTPL2422
HMS502E06
KBio1_000724
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1S)-
NINDS_000724
HMS2268A06
HMS3885J06
HY-N0808
Tox21_200237
BBL012963
s3851
s4516
STK803534
AKOS000118728
AKOS022060577
AC-5284
CCG-266237
CCG-266238
DB14156
LMPR0102120001
MCULE-2476865084
UN 2717
CAS-76-22-2
IDI1_000724
USEPA/OPP Pesticide Code: 015602
NCGC00090681-05
NCGC00090730-01
NCGC00090730-02
NCGC00090730-05
NCGC00257791-01
1ST40229
AC-15523
SMR000386909
SY035827
VS-03622
(1R,4R)-1,7,7-trimethylnorbornan-2-one
DB-051377
DB-056037
DB-070734
C1251
CS-0009813
NS00003762
4,7,7-trimethyl-3-bicyclo[2.2.1]heptanone
EN300-19186
1,7,7-trimethyl-bicyclo[2.2.1]heptan-6-one
C00809
C18369
D00098
E75814
1,7,7-Trimethyl-bicyclo[2.2.1]heptan-2-one
A838646
Q181559
Q-200784
W-109539
W-110530
(+/-)-1,7,7-trimethyl-bicyclo[2,2,1]heptane-2-one
F0001-0763
Z104473074
Microorganism:

Yes

IUPAC name1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C2CCC1(C(=O)C2)C)C
InchiInChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
FormulaC10H16O
PubChem ID2537
Molweight152.23
LogP2.2
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenoids
CHEBI-ID15396
Supernatural-IDSN0074465

mVOC Specific Details

Boiling Point
DegreeReference
209 °C peer reviewed
Volatilization
The Henry's Law constant for camphor is estimated as 8.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 0.65 mm Hg(1), and water solubility, 1.570X10+3 mg/L(2). This Henry's Law constant indicates that camphor is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 17 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 9 days(SRC). Camphor's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Camphor is expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Jones AH; J Chem Eng Data 5: 196-200 (1960) (2) Yalkowky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 721 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of camphor can be estimated to be 117(SRC). According to a classification scheme(2), this estimated Koc value suggests that camphor is expected to have high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of May 21, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
0.65 mm Hg at 25 deg CJones AH; J Chem Eng Data 5: 196-200 (1960)
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces Albusn/aNASchulz and Dickschat 2007
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/aNADickschat et al. 2005_3
EukaryotaTuber Magnatumn/aItalian geographical areas (Emilia Romagna, Border region area between Emilia Romagna and Marche)Gioacchini et al. 2008
EukaryotaGanoderma Lucidumnasaprophytic on deciduous treesCampos Ziegenbein et al. 2006
EukaryotaFomitopsis PinicolanaGermanyRösecke et al. 2000
EukaryotaAntrodia CinnamomeananaLu et al. 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Albusn/an/ano
ProkaryotaCytophaga-Flavobacterium-Bacteroidesn/an/ano
EukaryotaTuber Magnatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)no
EukaryotaGanoderma LucidumnaGC/MSno
EukaryotaFomitopsis PinicolanaGC/MSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes


4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one

Mass-Spectra

Compound Details

Synonymous names
VERBENONE
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
80-57-9
2-Pinen-4-one
dl-Verbenone
d-Verbenone
NSC6832
(S)-(-)-Verbenone
ST069322
Verbinone
Verbenone, (d)-
Verbenone, (L)-
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-
5480-12-6
NSC 6831
(-)-cis-verbenone
NSC 36846
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R)-
(1R-cis)-4,6,6-Trimethylbicyclo(3.1.1)hept-3-ene-2-one
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, (1R,5R)-
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, (1R-cis)-
NSC-6832
dextro-verbenone
S-Verbenone
2,6,6-trimethylbicyclo[3.1.1]hept-2-en-4-one
2-Pinen-4-one, (1S,5S)-(-)-
Verbenone (D,L-)
VERBENONE,(DL)
(-)-2-Pinen-4-one
SCHEMBL118161
Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1R-cis)-
DTXSID2048115
CHEBI:78315
(1s)-(-)-pin-2-en-4-one
BBL033979
STK801995
AKOS024283493
MCULE-1142475318
VS-12358
DB-061581
DB-075693
CS-0280756
NS00013256
NS00085225
V0072
EN300-89049
C09913
Q421151
(-)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one, (1S,5S)-
Microorganism:

Yes

IUPAC name4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
SMILESCC1=CC(=O)C2CC1C2(C)C
InchiInChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
FormulaC10H14O
PubChem ID29025
Molweight150.22
LogP1.6
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones terpenoids
CHEBI-ID9955
Supernatural-IDSN0062259

mVOC Specific Details

Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaEntomocorticium Sp.NABrand et al. 1975
EukaryotaHansenula Capsulatatree, Dendroctonus ponderosaeHunt and Borden 1990
EukaryotaPichia Pinustree, Dendroctonus ponderosaeHunt and Borden 1990
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaEntomocorticium Sp.no
EukaryotaHansenula CapsulataSabouraud dextrose agaryes
EukaryotaPichia PinusSabouraud dextrose agaryes