ContaminantDB: JASMINE, OIL (JASMINUM GRANDIFLORUM L.)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:11:35 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006242

Identification

Common Name

JASMINE, OIL (JASMINUM GRANDIFLORUM L.)

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Jasmine oil	MeSH

Chemical Formula

C₁₀H₁₆

Average Molecular Mass

136.238 g/mol

Monoisotopic Mass

136.125 g/mol

CAS Registry Number

8022-96-6

IUPAC Name

1-[(2Z)-but-2-en-1-yl]-2-methylcyclopent-1-ene

Traditional Name

1-[(2Z)-but-2-en-1-yl]-2-methylcyclopent-1-ene

SMILES

[H]\C(C)=C(/[H])CC1=C(C)CCC1

InChI Identifier

InChI=1S/C10H16/c1-3-4-7-10-8-5-6-9(10)2/h3-4H,5-8H2,1-2H3/b4-3-

InChI Key

QUQOZOBHIUEDSV-ARJAWSKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

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	0.32 g/L	ALOGPS
logP	4.88	ALOGPS
logP	3.32	ChemAxon
logS	-2.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.61 m³·mol⁻¹	ChemAxon
Polarizability	17.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-000i-2900000000-b8e41483687f863e7935	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000m-9400000000-95f52f73d750af10ebea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9100000000-a66c14e4aed349285708	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-271d62db02b96f5b678f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-764f35a9f797fd1eb862	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0673-9700000000-07018449163f5e8c5a85	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

92043553

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

JASMINE, OIL (JASMINUM GRANDIFLORUM L.) (CHEM006242)

Structure for CHEM006242: JASMINE, OIL (JASMINUM GRANDIFLORUM L.)