Results for:
PubChem ID: 445070

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

Mass-Spectra

Compound Details

Synonymous names
FARNESYLALCOHOL
Trimethyl dodecatrienol
Polyprenol
polyprenols
CRDAMVZIKSXKFV-YFVJMOTDSA-N
farnesol
Nikkosome
Farnesyl alcohol
trans-Farnesol
Farnesol, analytical standard
Floral Green
trans,trans-Farnesol
ALL TRANS FARNESOL
all-trans farnesol
All-trans-Farnesol
AC1L9HDC
Inhibitor A2
trans,trans-alpha-farnesol
trans,trans-Farnesol, analytical standard
E,E-farnesol
Farnesol, mixture of isomers
.beta.-Farnesol
S409
(E,E)farnesol
2E,6E-farnesol
CHEMBL25308
Farnesol, trans, trans
SCHEMBL58068
(E)-farnesol
2E,6E-Farnesyl alcohol
BDBM11021
Farnesol, 95%
FCI 119a
HMDB04305
HSDB 445
AC-422
AN-781
Farnesol (6CI)
MB00132
C01126
C06081
Farnesol 97+% FCC
SPECTRUM1501022
X23PI60R17
(E,E)-Farnesol
2-trans,6-trans-Farnesol
AK307299
BBL027412
BC200274
DTXSID2040789
Jsp000575
LP066362
LS-2755
SBB012426
ST072172
STL372743
trans,trans-Farnesol, 96%
A801411
CHEBI:16619
CHEBI:26199
CHEBI:28600
UNII-X23PI60R17
ZINC1532860
2,6-Di-trans-Farnesol
AN-21059
BSPBio_002660
CC-28352
CCG-38862
CJ-24269
DSSTox_GSID_32389
NSC 60597
SC-68954
BB_NC-0070
C-33680
DSSTox_CID_12389
DSSTox_RID_78934
MFCD00002918
Spectrum5_002027
ZINC01532860
(2E,6E)-Farnesol
(2Z,6Z)-Farnesol
(E,E,)-farnesol
2-trans-S-6-trans-farnesol
AI3-44561
Farnesol (2E,6E)
RTR-017363
TR-017363
AKOS004907430
EPA Pesticide Chemical Code 128911
I14-1996
Q-201851
W-109985
FEMA No. 2478
FT-0651735
LMPR0103010001
(2-trans,6-trans)-farnesol
Farnesol, (E,E)-
Tox21_302034
106-28-5
3B1-000290
F1905-7040
trans,trans-Farnesol, 97% 1g
4602-84-0
NCGC00095654-01
NCGC00095654-02
NCGC00095654-03
NCGC00095654-04
NCGC00095654-05
NCGC00255293-01
EINECS 225-004-1
CAS-4602-84-0
Farnesol, mixture of isomers, >=95%, stabilized, FG
MolPort-001-769-747
3,7,11-Trimethyl-2,6,10-dodecatrienol
BRD-K24656285-001-01-0
3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
3,7,11-trimethyldodeca-2,6,10-trien-1-ol
trans,trans-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-
(E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
A2865747-EC66-4B9C-A593-0A066A438904
(2E, 6E)-3,7,11-trimethyl2,6,10-dodecatrien-1-ol
(2E,6E)-3,7,11-trimethyl-1-dodeca-2,6,10-trienol
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
(E,E,)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
(2-trans,6-trans)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
(2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trien-1-ol
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl- (8CI,9CI)
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (E,E)-
2,6,10-dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6E)-
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
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
Molweight222.372
LogP4.16
Atoms42
Bonds41
H-bond Acceptor1
H-bond Donor1
Chemical ClassificationTerpenes Alkenes Alcohols

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStigmatella Aurantiaca Sg A15n/aDickschat et al., 2005_5
BacteriaStigmatella Aurantiacan/aSchulz and Dickschat, 2007
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStigmatella Aurantiaca Sg A15n/an/a
BacteriaStigmatella Aurantiacan/an/a
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo