Results for:
PubChem ID: 14896

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane

Mass-Spectra

Compound Details

Synonymous names
BETA-PINENE
127-91-3
Pseudopinene
Terbenthene
Terebenthene
2(10)-Pinene
Nopinene
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
.beta.-Pinene
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
PINENE, BETA
Pin-2(10)-ene
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-
Pseudopinen
Nopinen
Rosemarel
DTXSID7027049
CHEBI:50025
(-)-.beta.-Pinene
25719-60-2
beta-Pinene (natural)
DTXCID507049
6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane
NSC21447
NSC59190
NSC-21447
NSC-59190
NSC-406265
HSDB 5615
6,6-Dimethyl-2-methylenenorpinane
2(10)-Pinene, (1S,5S)-(-)-
EINECS 204-872-5
EINECS 245-424-9
UNII-4MS8VHZ1HJ
NSC 21447
AI3-24483
2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
2,6-Trimethylbicyclo[3.1.1]hept-2-ene
Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-
6,6-dimethyl-2-methylidenebicyclo(3.1.1)heptane
(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane
(1S)-(-)-.beta.-Pinene
beta pinene
PC-600
-Pinene
?-Pinene
L-.beta.-Pinene
Tributyl-tinhydroxide
beta-Pinene (pure)
laevo-.beta.-Pinene
(+/-)-beta-PINENE
beta-PINENE, (+/-)-
CHEMBL501351
.beta.-Pinene-(1S)-(-)
GTPL13237
Tox21_200029
(1r)-(+)-pin-2(10)-ene
MFCD00063635
NSC406265
AKOS004119987
AKOS016843693
DB15574
NCGC00248498-01
NCGC00257583-01
CAS-127-91-3
LS-13836
beta-Pinene 1000 microg/mL in Isopropanol
DB-041877
DB-065374
NS00003251
P0441
Beta -Pinene 1000 microg/mL in Isopropanol
EN300-95729
C09882
Q300928
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane-, (S)-
177698-19-0
Microorganism:

Yes

IUPAC name6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
SMILESCC1(C2CCC(=C)C1C2)C
InchiInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
FormulaC10H16
PubChem ID14896
Molweight136.23
LogP3.1
Atoms10
Bonds0
H-bond Acceptor0
H-bond Donor0
Chemical Classificationterpenes
CHEBI-ID50025
Supernatural-IDSN0419253

mVOC Specific Details

Boiling Point
DegreeReference
166 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436
Volatilization
The Henry's Law constant for beta-pinene is estimated as 0.16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that beta-pinene is expected to volatilize rapidly 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 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 5 days(SRC). beta-Pinene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 340 days when adsorption is considered(3). beta-Pinene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.93 mm Hg(4).
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; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Solubility
ALMOST INSOL IN PROPYLENE GLYCOL
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. 486
Literature: #Soluble in benzene, ethanol and ethyl ether
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436
Literature: #Soluble in alcohol and chloroform
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1283
Literature: #In water, 4.89 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 Sept 24, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.
Literature: The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.
Vapor Pressure
PressureReference
2.93 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus FumigatusNANAKoo et al. 2014
EukaryotaAmanita OvoideaFranceBreheret et al. 1997
EukaryotaGomphidius GlutinosusFranceBreheret et al. 1997
EukaryotaMycena PuraFranceBreheret et al. 1997
EukaryotaSuillus LuteusFranceBreheret et al. 1997
EukaryotaTricholoma CaligatumFranceBreheret et al. 1997
EukaryotaAntrodia CinnamomeananaLu et al. 2014
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
ProkaryotaStreptomyces GriseusnasoilWilkins 1996
EukaryotaPenicillium Communenain dry-cured meat products, cheeseSunesson et al. 1995
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPaenibacillus Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaStreptomyces Griseusn/aNASchulz and Dickschat 2007
ProkaryotaStreptococcus Mutans as a biomarker for a breath test for detection of cariesNAHertel et al. 2016
EukaryotaSaccharomyces CerevisiaeNANAGe et al. 2021
Meyerozyma GuilliermondiiXiong et al. 2023
Lentinula EdodesGeng et al. 2024
Fusarium GraminearumBallot et al. 2023
MicrobacteriumBallot et al. 2023
Lactobacillus PlantarumZhang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus FumigatusYPDTD/GC-MSno
EukaryotaAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
EukaryotaGomphidius Glutinosusforest soilsolvent extraction, headspace, GCMSno
EukaryotaMycena Puraforest soilsolvent extraction, headspace, GCMSno
EukaryotaSuillus Luteusforest soilsolvent extraction, headspace, GCMSno
EukaryotaTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno
EukaryotaAntrodia CinnamomeaPDAGC/MSyes
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
ProkaryotaStreptomyces GriseusNutrient agar CM3GC/MSno
EukaryotaPenicillium CommuneDG18GC/MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaPaenibacillus Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaStreptomyces Griseusn/an/ano
ProkaryotaStreptococcus MutansBrain-Heart-Infusion agarTenax-trap/GC-MSno
EukaryotaSaccharomyces Cerevisiaegrape juiceLC-15C HPLCno
Meyerozyma GuilliermondiiYEPD, 10 g/L yeast extrac, 20 g/L peptone, 20 g dextroseGC-MS and GC-IMSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno
Fusarium Graminearumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Microbacteriumtryptone soy (TS medium; Carl Roth, Karlsruhe, Germany)GC-QQQ-MSno
Lactobacillus PlantarumHabanero pepperGC–IMSno