PhytoHub: Showing entry for 1,8-cineole

1,8-cineole

Identification

PhytoHub ID

PHUB001840

Name

1,8-cineole

Systematic Name

Not Available

Synonyms

Eucalyptol

CAS Number

Not Available

Average Mass

154.253

Monoisotopic Mass

154.1357652

Chemical Formula

C₁₀H₁₈O

IUPAC Name

(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane

InChI Key

WEEGYLXZBRQIMU-WAAGHKOSSA-N

InChI Identifier

InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+

SMILES

C[C@@]12CC[C@@H](CC1)C(C)(C)O2

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.25e-02 g/l
LogS (ALOGPS): -3.84
LogP (ALOGPS): 3.36
Hydrogen Acceptors: 1
Hydrogen Donors: 0
Rotatable Bond Count: 0
Polar Surface Area: 9.23
Refractivity: 45.860899999999994
Polarizability: 18.53077533453302
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.205900916339655
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

Taxonomy as Food Phytochemical

Family: Terpenoids
Class: Monoterpenoids
Sub-class: Not Available

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
1,8-cineole	2-hydroxy-1,8-cineole	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₈O₂	170.13067982
1,8-cineole	3-hydroxy-1,8-cineole	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₈O₂	170.13067982
1,8-cineole	9-hydroxy-1,8-cineole	Not Available	Not Available	Not Available	Not Available	Not Available	Not Available	C₁₀H₁₈O₂	170.13067982

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for 1,8-cineole