2,6,6-Trimethyl-1-cyclohexene-1-actaldehyde

2,6,6-Trimethyl-1-cyclohexene-1-actaldehyde
Compound Structure:
Synonyms: 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde;472-66-2;beta-Homocyclocitral;2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde;2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde;beta-Cyclohomocitral
Compound ID: NMPC-194
PubChem ID:

61124
Molecular Formula: C11H18O
Canonical SMILES: CC1=C(C(CCC1)(C)C)CC=O
InChIKey: VHTFHZGAMYUZEP-UHFFFAOYSA-N
About the compound:

2,6,6-Trimethyl-1-cyclohexen-1-acetaldehyde is an organic compound classified as an aldehyde. It is a natural product found in various organisms, including Mangifera indica (mangoes), Pteridium aquilinum (bracken fern), and Arabidopsis thaliana (a small flowering plant commonly used in plant biology research). This compound likely plays a role in the aroma or flavor profile of these organisms, contributing to their unique scents and tastes.

GHS Hazard Statements

• H302 (97.22%): Harmful if swallowed [Warning Acute toxicity, oral]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

166.26 g/mol

XLogP3-AA

2.2

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

2

Exact Mass

166.135765193 g/mol

Monoisotopic Mass

166.135765193 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

12

Formal Charge

0

Complexity

211

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Hirsute Palisota
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