Isobornyl Acetate

CAT: 0127-OR1027960-01Size: 100 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1027960-01Size:100 mL

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CAS Number

125-12-2

Synonyms

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

Purity

92%

Smiles

CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C2(C)C)C

Chemical Information

Isobornyl acetate

isobornyl acetate has been reported in Micromeria juliana and Plectranthus glabratus with data available.

CAS Number	125-12-2
PubChem CID	637531
IUPAC Name	[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
Molecular Formula	C12H20O2
Molecular Weight	196.29
XLogP	3.3
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	269

SMILES

CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C

InChI

InChI=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+/m1/s1

InChIKey

KGEKLUUHTZCSIP-FOGDFJRCSA-N

Chemical Structure

2D Structure

CAS: 125-12-2

CID: 637531

Formula: C12H20O2

MW: 196.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.29
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	196.146329876
Monoisotopic Mass	196.146329876
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	269
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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