alpha-Thujone

546-80-5

(-)-alpha-thujone

alpha-(-)-Thujone

THUJONE

Thujon

l-Thujone

(-)-3-Isothujone

(-)-3-thujanone

Absinthol

UNII-R0SQ9G0DU5

EINECS 208-912-2

NSC 93742

BRN 4660369

CCRIS 8582

CHEBI:9577

(1S,4R,5R)-thujan-3-one

3-Thujanone, (-)-

(+-)-Isothujone

(1S,4R,5R)-(-)-3-thujanone

59573-80-7

R0SQ9G0DU5

3-Thujanone, (1S,4R,5R)-(-)-

DTXSID3026148

(1S,4R,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

(-)-Thujone

MFCD00001313

(1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

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

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

dl-Thujone

Bicyclo[3.1.0]hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1S,4R,5R)-

racemic 3-Isothujone

.alpha.-Thujone

(-)-|A-Thujone

86HK1QRJ4K

3-Thujanone, (+-)-

CHEBI:50040

(1S,4R,5R)-1-isopropyl-4-methylbicyclo(3.1.0)hexan-3-one

(1S,4R,5R)-4-methyl-1-(propan-2-yl)bicyclo(3.1.0)hexan-3-one

NSC-93742

L-alpha-Thujone

(1S-(1alpha,4alpha,5alpha))-4-methyl-1-(1-methylethyl)bicyclo(3.1.0)hexan-3-one

?-Thujone

[1S-(1alpha,4alpha,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one

??-Thujone

(-)-trans-Thujone

(-)-a-Thujone

ALFA-THUJONE

(-)- alpha -Thujone

(-)-alpha,beta-Thujone

a-(-)-THUJONE

THUJONE, .ALPHA.-

MLS001065588

SCHEMBL122447

.ALPHA.-THUJONE [MI]

DTXCID206148

GTPL5344

CHEMBL1444078

USMNOWBWPHYOEA-MRTMQBJTSA-N

HMS3039B05

(1R,2R,5S)-5-isopropyl-2-methyl-bicyclo[3.1.0]hexan-3-one

Tox21_200868

(-)-Thujone ((-)-alpha-Thujone)

(1S,4R,5R)- 3-THUJANONE

AKOS040759330

LMPR0102120019

Bicyclo(3.1.0)hexan-3-one, 4-methyl-1-(1-methylethyl)-, (1-alpha,4-alpha,5-alpha)-(+-)-

NCGC00091438-01

NCGC00091438-02

NCGC00164360-01

NCGC00258422-01

CAS-546-80-5

MS-22862

SMR000568469

(-)-alpha-Thujone, >=96.0% (GC)

1ST163943

HY-121618

CS-0082886

NS00003614

C09906

Q421838

(-)-alpha-Thujone, (1S,4R)-1-Isopropyl-4-methylbicyclo[3.1.0]hexan-3-one

BICYCLO(3.1.0)HEXAN-3-ONE, 4-METHYL-1-(1-METHYLETHYL)-, (1S,5R)-

The Henry's Law constant for alpha,beta-thujone is estimated as 1.6X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that alpha,beta-thujone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 26 days(SRC). alpha,beta-Thujone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). alpha,beta-Thujone is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.45 mm Hg(SRC), determined from a fragment constant method(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm

In water, 407 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 12, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Literature: #Practically insoluble in water
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739
Literature: #Soluble in alcohol and many organic solvents
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Cambridge, UK: Royal Society of Chemistry, 2013., p. 1739

Using a structure estimation method based on molecular connectivity indices(1), the Koc of alpha,beta-thujone can be estimated to be 390(SRC). According to a classification scheme(2), this estimated Koc value suggests that alpha,beta-thujone is expected to have very moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 13, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)