PEPPERMINT, OIL (MENTHA PIPERITA L.) (CED0009341)

Record Information

Version

1.0

Creation Date

2016-05-19 02:21:34 UTC

Update Date

2026-04-14 18:10:49 UTC

Accession Number

CHEM007113

Identification

Common Name

PEPPERMINT, OIL (MENTHA PIPERITA L.)

Class

Small Molecule

Description

PEPPERMINT, OIL (MENTHA PIPERITA L.) belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 965.54 g/mol, PEPPERMINT, OIL (MENTHA PIPERITA L.) is a heavy molecule. It is characterized by the chemical formula C62H108O7 and is classified within the superclass of lipids and lipid-like molecules. In industrial applications, this compound serves several roles, acting as a fragrance, deodorizer, humectant, and dye. It is also utilized as a flavouring and nutrient. PEPPERMINT, OIL (MENTHA PIPERITA L.) is found in one recorded source: healthcare, pharmaceuticals, and veterinary products, specifically as a component of drugs for functional gastrointestinal disorders. Recorded exposure routes for this substance include oral, dental, nasal, respiratory, auricular, cutaneous, topical, and transdermal administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetic acid; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one	Generator
3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran
3,7-dimethyl-1-oxaspiro[3.5]nonane
5-methyl-2-(propan-2-yl)cyclohexan-1-ol
5-methyl-2-(propan-2-yl)cyclohexan-1-one
5-methyl-2-(propan-2-yl)cyclohexyl acetic acid
5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

Chemical Formula

C₆₂H₁₀₈O₇

Average Molecular Mass

965.539 g/mol

Monoisotopic Mass

964.810 g/mol

CAS Registry Number

8006-90-4

IUPAC Name

3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 5-methyl-2-(propan-2-yl)cyclohexan-1-ol; 5-methyl-2-(propan-2-yl)cyclohexan-1-one; 5-methyl-2-(propan-2-yl)cyclohexyl acetate; 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

Traditional Name

(+-)-pulegone; (-)-menthyl acetate; 3,7-dimethyl-1-oxaspiro[3.5]nonane; 3,9-epoxy-p-mentha-3,8-diene; menthol natural; p-menthan-3-one

SMILES

CC(C)C1CCC(C)CC1O.CC(C)C1CCC(C)CC1=O.CC1COC11CCC(C)CC1.CC1CCC2=C(C1)OC=C2C.CC1CCC(=C(C)C)C(=O)C1.CC(C)C1CCC(C)CC1OC(C)=O

InChI Identifier

InChI=1S/C12H22O2.C10H18O.C10H14O.C10H20O.C10H18O.C10H16O/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13;1-8-3-5-10(6-4-8)9(2)7-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;3*1-7(2)9-5-4-8(3)6-10(9)11/h8-9,11-12H,5-7H2,1-4H3;8-9H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;7-11H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;8H,4-6H2,1-3H3

InChI Key

NQSRBDFLQKBVKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Menthofuran monoterpenoid
P-menthane monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Benzofuran
Heteroaromatic compound
Furan
Cyclic ketone
Oxetane
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.6 m³·mol⁻¹	ChemAxon
Polarizability	23.72 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000000009-53b0ac719337f01fe845	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000000009-53b0ac719337f01fe845	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0000000009-53b0ac719337f01fe845	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000009-25b44c78ded78e8d332d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000009-25b44c78ded78e8d332d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0000000009-25b44c78ded78e8d332d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
6713.0	Log mg/kg	[3800:12000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
243	Drugs for functional gastrointestinal disorders	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Type II NADH:quinone oxidoreductase Ndh	P95160	Mycobacterium tuberculosis	Predicted (SEA)	339.968
Click to view 3D structure	Type II NADH:quinone oxidoreductase NdhA	P95200	Mycobacterium tuberculosis	Predicted (SEA)	339.968
Click to view 3D structure	ATP-dependent clpX-like chaperone, mitochondrial	O76031	Humans	Predicted (SEA)	31.2175
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	5799.3
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	7156.68
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	6826.05
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	27.0915
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	7309.11
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	5187.02
Click to view 3D structure	Heat shock protein HSP 90-beta	P08238	Humans	Predicted (SEA)	2035.99
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	4413.43
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	6438.68
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	6444.28
Click to view 3D structure	Transient receptor potential cation channel subfamily M member 8	Q7Z2W7	Humans	Predicted (SEA)	4418.33
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7728.01
Click to view 3D structure	Endoplasmin	P41148	Canis lupus familiaris	Predicted (SEA)	646.304
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	Humans	Predicted (SEA)	1819.49
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q6RI86	Rattus norvegicus	Predicted (SEA)	3781.45
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	5254.82
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	7155.98
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	6502.04
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	6329.22
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	6240.63
Click to view 3D structure	Ryanodine receptor 2	Q8WN72	Canis lupus familiaris	Predicted (SEA)	21.0971
Click to view 3D structure	Ryanodine receptor 3	A2AGL3	Mus musculus	Predicted (SEA)	21.0971