β - Cyclocitral

β - Cyclocitral
Compound Structure:
Synonyms: beta-Cyclocitral ;432-25-7 ;b-cyclocitral 2,6,6-Trimethylcyclohexene-1-carbaldehyde ;2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
Compound ID: NMPC-1640
PubChem ID:

9895
Molecular Formula: C10H16O
Canonical SMILES: CC1=C(C(CCC1)(C)C)C=O
InChIKey: MOQGCGNUWBPGTQ-UHFFFAOYSA-N
About the compound:

Beta-cyclocitral is a monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has a role as a bacterial metabolite.

GHS Hazard Statements

• H302 (88.24%): Harmful if swallowed [Warning Acute toxicity, oral]

• H312 (86.27%): Harmful in contact with skin [Warning Acute toxicity, dermal]

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H332 (86.27%): Harmful if inhaled [Warning Acute toxicity, inhalation]

• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

152.23 g/mol

XLogP3-AA

2.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

1

Exact Mass

152.120115130 g/mol

Monoisotopic Mass

152.120115130 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

11

Formal Charge

0

Complexity

199

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

Boiling Point

62.00 to 63.00 °C. @ 3.00 mm Hg

Source:PubChem
Source Species: Bryophyllum pinnatum
Crateva adansonii
Hirsute Palisota
Strychnos innocua
Acalypha segetalis
Plumeria alba
Pteris togoensis
Tecoma stans
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