ContaminantDB: CUMIN, OIL (CUMINUM CYMINUM L.)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:59:30 UTC

Update Date

2016-11-09 01:09:30 UTC

Accession Number

CHEM005234

Identification

Common Name

CUMIN, OIL (CUMINUM CYMINUM L.)

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Mass

568.886 g/mol

Monoisotopic Mass

568.428 g/mol

CAS Registry Number

8014-13-9

IUPAC Name

(1S,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane; 1-methyl-4-(propan-2-yl)benzene; 4-(propan-2-yl)benzaldehyde; 4-(propan-2-yl)cyclohexa-1,4-diene-1-carbaldehyde

Traditional Name

(-)-β-pinene; 4-isopropylcyclohexa-1,4-diene-1-carbaldehyde; cuminaldehyde; cymene

SMILES

CC(C)C1=CC=C(C)C=C1.CC(C)C1=CCC(C=O)=CC1.CC(C)C1=CC=C(C=O)C=C1.[H][C@@]12C[C@@]([H])(C(=C)CC1)C2(C)C

InChI Identifier

InChI=1S/C10H14O.C10H12O.C10H16.C10H14/c2*1-8(2)10-5-3-9(7-11)4-6-10;1-7-4-5-8-6-9(7)10(8,2)3;1-8(2)10-6-4-9(3)5-7-10/h3,6-8H,4-5H2,1-2H3;3-8H,1-2H3;8-9H,1,4-6H2,2-3H3;4-8H,1-3H3/t;;8-,9-;/m..0./s1

InChI Key

SVCMDSOPXZQYHJ-JUTAGNFQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Pinane monoterpenoid
Bicyclic monoterpenoid
Aromatic monoterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Organic oxygen compound
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Olefin
Carbonyl group
Aldehyde
Hydrocarbon
Aromatic homopolycyclic 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.064 g/L	ALOGPS
logP	3.94	ALOGPS
logP	2.86	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	43.65 m³·mol⁻¹	ChemAxon
Polarizability	17.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-ca5d8cb71321cdcf9394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000090000-ca5d8cb71321cdcf9394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000090000-ca5d8cb71321cdcf9394	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-891c8c0c5c221f7db9e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-891c8c0c5c221f7db9e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000090000-891c8c0c5c221f7db9e6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850782

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CUMIN, OIL (CUMINUM CYMINUM L.) (CHEM005234)

Structure for CHEM005234: CUMIN, OIL (CUMINUM CYMINUM L.)