PhytoHub: Showing entry for Limonene-8,9-epoxide

Limonene-8,9-epoxide

Identification

PhytoHub ID

PHUB001848

Name

Limonene-8,9-epoxide

Systematic Name

8,9-epoxy-p-meth-1-ene

Synonyms

Not Available

CAS Number

Not Available

Average Mass

152.237

Monoisotopic Mass

152.120115135

Chemical Formula

C₁₀H₁₆O

IUPAC Name

2-methyl-2-(4-methylcyclohex-3-en-1-yl)oxirane

InChI Key

PJGRMBOWSWHGDV-UHFFFAOYNA-N

InChI Identifier

InChI=1/C10H16O/c1-8-3-5-9(6-4-8)10(2)7-11-10/h3,9H,4-7H2,1-2H3

SMILES

CC1=CCC(CC1)C1(C)CO1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.66e-01 g/l
LogS (ALOGPS): -2.62
LogP (ALOGPS): 2.62
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 1
Polar Surface Area: 12.53
Refractivity: 46.4955
Polarizability: 18.324624761845584
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.202588274651706
pKa (strongest acidic): Not Available
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: Yes
MDDR-like Rule: No

External Links

No external links

Spectra from Phytohub

	Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Limonene		Limonene-8,9-epoxide	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₆O	152.120115135

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Limonene-8,9-epoxide