Caryophyllene epoxide

Caryophyllene epoxide
Compound Structure:
Synonyms: Caryophyllene epoxide;13877-94-6;17627-43-9;Caryophylene oxide;4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane;Caryophyllene alpha-oxide;5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-
Compound ID: NMPC-730
PubChem ID:

14350

Molecular Formula: C15H24O
Canonical SMILES: CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
InChIKey: NVEQFIOZRFFVFW-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

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

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

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

Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

220.35 g/mol

XLogP3-AA

3.6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

0

Exact Mass

220.182715385 g/mol

Monoisotopic Mass

220.182715385 g/mol

Topological Polar Surface Area

12.5Ų

Heavy Atom Count

16

Formal Charge

0

Complexity

330

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

4

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Melting Point

63.5 - 64 °C

Source: PubChem

Source Species: Heeria insignis
Millettia thonningii
Monodora tenuifolia
Pachira glabra
Phyllanthus muellerianus
Senna podocarpa
Vitex doniana
Cymbopogon citratus
Zingiber officinale
Tithonia rotundifolia
Araucaria cunninghamii
Acalypha segetalis
Centratherum punctatum
Murraya Koenigii
Pteris togoensis
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