CAS 97-54-1|ISOEUGENOL|2-methoxy-4-(prop-1-en-1-yl)phenol|propenylguaiacol|2-Methoxy-4-propenylphenol|2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol|(E)-2-methoxy-4-(prop-1-en-1-yl)phenol|4-propenylguaiaco...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₂

Molecular Mass

164.20108

Exact Mass

164.08372962

Charge

InChI

InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

InChIKey

BJIOGJUNALELMI-UHFFFAOYSA-N

Canonic Smiles

CC=Cc1ccc(c(c1)OC)O

Isomeric Smiles

COc1c(O)ccc(/C=C/C)c1

Calculated Properties

JChem

LogD (pH = 7.4)

2.63

LogD (pH = 5.5)

2.64

Log P

2.64

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

10.01

Polar Surface Area

29.46

Polarizability

18.30

Molar Refractivity

49.86

LOG S

-2.46

Data Source

Names and Identifiers

Synonyms

ISOEUGENOL2-Methoxy-4-propenylphenol(E)-2-methoxy-4-(prop-1-en-1-yl)phenol4-propenylguaiacol4-hydroxy-3-methoxy-1-propenylbenzene异丁香酚2-甲氧基-4-丙烯基苯酚Isoeugenol2-Methoxy-4-(prop-1-en-1-yl)phenol异丁香酚, 顺式+反式Isoeugenol, cis + trans4-Hydroxy-3-methoxypropenylbenzeneisoeugenol2-Methoxy-4-propenylphenolIsoeugenol1-Hydroxy-2-methoxy-4-propen-1-ylbenzene1-Hydroxy-2-methoxy-4-propenylbenzene3-Methoxy-4-hydroxypropenylbenzenePropenylguaiacolisoeugenol4-Propenylguaiacol

IUPAC name

2-methoxy-4-(prop-1-en-1-yl)phenol 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol

IUPAC Traditional name

propenylguaiacol isoeugenol 2-methoxy-4-propenylphenol

Names and Identifiers

Registration numbers

CAS Number

EC Number

CHEMBL

KEGG ID

PubChem CID

ATC CODE

CHEBI ID

18224CHEBI:14466CHEBI:6007CHEBI:18224

Wikipedia Title

Isoeugenol

Chemspider ID

7061

Unique Ingredient Identifier

5M0MWY797U

MDL Number

MFCD00009285

Beilstein Number

1909602

PubChem SID

248959411620906642486080624881222249011168143846

Council of Europe Number

FEMA ID

Flavis Number

Merck Index

MetaboLights Database

MTBLS2096MTBLS1622

Reactom Database

R-HSA-9712201R-HSA-9712208R-HSA-9712210

PubMed Citation Links

2316109022613214233919062328175718416757908491422686307233068902907936417698059232869821757387423047101219898002196907322671430236275522282726811033063

Gmelin ID

2235523

UniProt Database

O04385O23760P56216B8RCD3Q15GI3Q93WU3A8QW52Q93WU2

IEDB Database

114092

SABIO-RK Database

127059049

Patent number

EP1666021US2007183979US2007190177US2007298475US2007207220US2007183980EP1705171

Reaxys Registry

1909602

CompTox Database

DTXSID7022413

Registration numbers

Properties

Safety Information

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Pharmacology Properties

rat ... Ar(24208)

no known allergens

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

02151358

1 ml = approx. 1.08 g

05213642

MP Biomedicals Rare Chemical collection

Wikipedia

Isoeugenol

Sigma Aldrich

W246808

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

I17206

Packaging
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. I17206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

ChEBI

CHEBI:18224

A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity