precursor

Showing entry for Menthyl acetate

Identification

PhytoHub ID
PHUB000064
Name
Menthyl acetate
Synonyms
Not Available
CAS Number
Not Available
Average Mass
198.306
Monoisotopic Mass
198.161979948
Chemical Formula
C12H22O2
IUPAC Name
menthyl acetate
InChI Key
XHXUANMFYXWVNG-ADEWGFFLSA-N
InChI Identifier
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1
SMILES
CC(C)[[email protected]@H]1CC[[email protected]@H](C)C[[email protected]]1OC(C)=O
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.88e-02 g/l
LogS (ALOGPS)
-4.02
LogP (ALOGPS)
3.54
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
56.59680000000001
Polarizability
23.72013358516462
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.003223453074533
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP000126MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000127MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000128MassBankEI-B Spectrum - -, [M]+*View Spectra
JP000129MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006483MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006615MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006616MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006617MassBankEI-B Spectrum - -, [M]+*View Spectra
JP006618MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007612MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007613MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007614MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007615MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008540MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008962MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009310MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
PeppermintHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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