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α-Thujene

CAT: 0013-GTR19279453-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19279453-01Size:50 mg
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Description
α-Thujene is a naturally-derived aroma compound extracted from eucalyptus, known for its antifungal properties. It shows inhibitory effects against Sclerotinia sclerotiorum (85%) and Lasiodiplodia theobromae (84%) .
CAS Number
2867-05-2
Smiles
C1=C (C) C2CC2 (C1) C (C) C
Molecular Formula
C10H16
Molecular Weight
136.24
Notes
For research use only.

Chemical Information

alpha-Thujene

Alpha-thujene is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.

CAS Number2867-05-2
PubChem CID17868
IUPAC Name2-methyl-5-propan-2-ylbicyclo[3.1.0]hex-2-ene
Molecular FormulaC10H16
Molecular Weight136.23
XLogP2.8
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity188
SMILES
CC1=CCC2(C1C2)C(C)C
InChI
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChIKey
KQAZVFVOEIRWHN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-Thujene
CAS: 2867-05-2
CID: 17868
Formula: C10H16
MW: 136.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight136.23
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
Exact Mass136.125200510
Monoisotopic Mass136.125200510
Topological Polar Surface Area0 Ų
Heavy Atom Count10
Formal Charge0
Complexity188
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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