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Cineole

CAT: 0926-FC74126-02Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-FC74126-02Size:100 g
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CAS Number
470-82-6
Synonyms
1,8-Cineole; Eucalyptol
MDL Number
MFCD00167977
Smiles
CC1 (C2CCC (O1) (CC2) C) C
Molecular Formula
C10H18O
Molecular Weight
154.25 g/mol
Controlled
No

Chemical Information

1,8-Cineole

1,8-cineole is a cineole. It has a role as a flavouring agent.

CAS Number470-82-6
PubChem CID2758
IUPAC Name1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
Molecular FormulaC10H18O
Molecular Weight154.25
XLogP2.5
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity164
SMILES
CC1(C2CCC(O1)(CC2)C)C
InChI
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
InChIKey
WEEGYLXZBRQIMU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,8-Cineole
CAS: 470-82-6
CID: 2758
Formula: C10H18O
MW: 154.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight154.25
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass154.135765193
Monoisotopic Mass154.135765193
Topological Polar Surface Area9.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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MBS57642581,4-Cineole
AR-E08784-011,8-Cineole
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AR-C07668-011,8-Cineole-d6

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