Results for:
PubChem ID: 445070

(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