Results for:
PubChem ID: 6950273

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] Acetate

Compound Details

Synonymous names
Isobornyl acetate
125-12-2
Pichtosin
DTXSID7042061
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
2-Camphanyl acetate
MFCD00135943
Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-
Isobornyl acetate, >=95%
Isobornyl acetate, tech grade
Isobornyl acetate; NSC 62486; Pichtosine; exo-Bornyl acetate
(1S)-2-exo-acetoxy-bornane
SCHEMBL117759
( not+/-)-Isobornyl acetate
KGEKLUUHTZCSIP-JBLDHEPKSA-N
DTXCID501011801
HY-N2583
Tox21_303558
AKOS006281613
NCGC00257423-01
CAS-125-12-2
CS-0022924
NS00079178
W-108405
Microorganism:

Yes

IUPAC name[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CCC1(C2(C)C)C
InchiInChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
FormulaC12H20O2
PubChem ID6950273
Molweight196.29
LogP3.3
Atoms14
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters terpenes
Supernatural-IDSN0184768-05

mVOC Specific Details

Boiling Point
DegreeReference
220 °C peer reviewed
Volatilization
The Henry's Law constant for isobornyl acetate is estimated as 9.5X10-5 atm-cu m/mole(SRC) developed using a fragment constant estimation method(1). This Henry's Law constant indicates that isobornyl acetate 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 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)(2) is estimated as 9.5 days(SRC). Isobornyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC).Isobornyl acetate has an estimated vapor pressure of 0.11 mm Hg(SRC), determined from a fragment constant method(13) and exists as a liquid under environmental conditions: therefore, isobornyl acetate may volatilize from dry soil(SRC). Isobornyl acetate dissipated within one week when added along with 21 other fragrance materials to a Georgetown, DE anaerobically digested municipal sludge and applied to four soils (sandy agricultural loam, silty midwestern agrigultural loam, high organic carbon soil, and a highly weathered oxide-rich soil)(3).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobornyl acetate can be estimated to be 420(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobornyl acetate is expected to moderate mobility in soil(SRC).

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaNannocystis Exedensn/aNADickschat et al. 2007
ProkaryotaCarnobacterium Divergensn/aNAErcolini et al. 2009
ProkaryotaBurkholderia Ambifarian/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al. 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaNannocystis Exedensn/an/ano
ProkaryotaCarnobacterium Divergensn/an/ano
ProkaryotaBurkholderia AmbifariaLuria-Bertani medium, Malt Extractn/ano