Home/Chemicals/140-67-0

Chemical substance record

Estragole

140-67-0C₁₀H₁₂O148.205 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A phenylpropanoid that is chavicol in which the hydroxy group is replaced by a methoxy group. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	140-67-0	ChEBI ↗
Molecular formula	C₁₀H₁₂O	ChEBI ↗
Molar mass	148.205 g/mol	ChEBI ↗
Monoisotopic mass	148.08882 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:4867	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	148.20 g/mol	PubChem ↗
Exact mass	148.088815002 Da	PubChem ↗
Computed XLogP	3.4	PubChem ↗
Topological polar surface area (Å²)	9.2	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	1	PubChem ↗
Rotatable bonds	3	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

estragole

IUPAC name

1-methoxy-4-(prop-2-en-1-yl)benzene

InChIKey

ZFMSMUAANRJZFM-UHFFFAOYSA-N

SMILES

C=CCc1ccc(OC)cc1

InChI

InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

Names & synonyms

1-methoxy-4-(prop-2-en-1-yl)benzene

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

alkenylbenzeneChEBI parent class · 195237 ↗monomethoxybenzeneChEBI parent class · 25235 ↗phenylpropanoidChEBI parent class · 26004 ↗

ether organic molecular entity

Roles recorded in ChEBI

insect attractantflavouring agentgenotoxincarcinogenic agentplant metabolite

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00674741 mol

Uses 148.205 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 10 atoms

81.04%

O

Oxygen · 1 atom

10.80%

H

Hydrogen · 12 atoms

8.16%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Flavor volatiles and physical properties of vacuum-microwave- and air-dried sweet basil (Ocimum basilicum L.). ↗Journal of agricultural and food chemistry · 1999 Nov · PMID 10552889

Inhibition of oxidation of human low-density lipoproteins by phenolic substances in different essential oils varieties. ↗Journal of agricultural and food chemistry · 2000 Sep · PMID 10995274

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:4867

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 8815 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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