Results for:
PubChem ID: 6448

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

Mass-Spectra

Compound Details

Synonymous names
BORNYL ACETATE
92618-89-8
Isobornyl acetate
Borneol, acetate
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
5655-61-8
Bornyl acetic ether
2-Camphanol acetate
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
125-12-2
L-(-)-Bornyl acetate
endo-2-Camphanyl ethanoate
bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate
D,L-Isobornyl Acetate
Acetic acid, 1,7,7-trimethyl-bicyclo[2.2.1]hept-2-yl ester
endo-bornyl acetate
MFCD00867808
exo-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl acetate
NSC-407158
NCGC00159354-02
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate #
endo-(1S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
SCHEMBL117760
(+)-Acetic acid bornyl ester
CHEMBL1439452
DTXSID80859098
HMS3264P09
Pharmakon1600-01502510
BBL033932
NSC163480
NSC407158
NSC759844
STK079562
AKOS005392232
CCG-213841
MCULE-5021705670
NSC-163480
NSC-759844
NCGC00159354-03
NCGC00159354-06
NCI60_020169
VS-12345
DB-066148
DB-072157
CS-0313797
NS00009276
AB01563199_01
1,7-Trimethylbicyclo[2.2.1]heptan-2-ol acetate
SR-01000944256
SR-01000944256-1
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Bicyclo[2.2.1]heptan-2-ol,7,7-trimethyl-, acetate, endo-
endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Bicyclo[2.2.1]heptan-2-ol,1,7,7-trimethyl-,2-acetate,(1S,2R,4S)-
Microorganism:

Yes

IUPAC name(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
FormulaC12H20O2
PubChem ID6448
Molweight196.29
LogP3.3
Atoms14
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationesters terpenes
CHEBI-ID3151
Supernatural-IDSN0184768

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
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaStreptomyces Sp.n/aNADickschat et al. 2005_2
ProkaryotaChondromyces Crocatusn/aNASchulz et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaChondromyces Crocatusn/an/ano