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Aromatic building blocks

Phenylethyl 3-methylcaffeate

Also known as phenylethyl ferulate, 2-Phenylethyl 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester

CAS 71835-85-3Formula C18H18O4Molar mass 298.34 g/mol
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Phenylethyl 3-methylcaffeate chemical structure, C18H18O4, CAS 71835-85-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
71835-85-3
Formula
C18H18O4
Molar mass
298.34 g/mol
HS code
291899
Category
Aromatic building blocks

What is Phenylethyl 3-methylcaffeate?

Plain description, key identifiers and synonyms

Caffeic Acid 3-Methyl Phenethyl Ester has been reported in Pteronia paniculata and Hansenia forbesii.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS number
71835-85-3 CAS number cross-checkedOther or deprecated CAS: 132335-98-9
Molecular formula
C18H18O4
UNII
B49B43355J
MDL number
MFCD18385026
InChIKey
CZQNYPBIOHVQQN-CSKARUKUSA-N
InChI
InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
Canonical SMILES
COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O
Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O

Synonyms

  • phenylethyl ferulate
  • 2-Phenylethyl 3-(4-hydroxy-3-methoxyphenyl)-2-propenoate
  • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester
  • 3-methylcaffeic acid phenylethyl ester
  • Phenethyl Ferulate
  • Caffeic Acid 3-Methyl Phenethyl Ester
  • Phenyethyl 3-methylcaffeate
  • Phenylethyl-3-methylcaffeate
  • Caffeic acid, 3-methyl phenethyl ester
  • Ferulic Acid Phenethyl Ester
  • 2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
  • beta-Phenethyl ferulate
  • 2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
  • 2-Phenylethyl Ferulate
  • phenethylferulate
  • phenethyl-trans-ferulate
  • 2-phenylethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
  • 2-phenylethyl (2E)-3-[4-hydroxy-3-(methyloxy)phenyl]prop-2-enoate
  • beta-Phenylethyl 4-hydroxy-3-methoxycinnamate
  • Phenethyl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
  • phenethyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
  • 3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid phenethyl ester
  • (E)-3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid phenethyl ester
  • 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-phenylethyl ester, (2E)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
298.34 g/molcalc.
Exact mass
298.1205 Dacalc.
LogP (octanol/water)
3.2calc.
Topological polar surface area
55.76 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
6calc.
Heavy atoms
22calc.
Rings
2calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.17calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(C=Cc1ccccc1)OCCc1ccccc1

O=C(C=Cc1ccccc1)OCCc1ccccc1

2 rings, 19 atoms.

52 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Phenylethyl 3-methylcaffeate suppliers

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Phenylethyl 3-methylcaffeate price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Phenylethyl 3-methylcaffeate is traded under.

HS 2918.99Indicative HS code

Carboxylic acids, with additional oxygen function (not alcohol, phenol, aldehyde or ketone)…

World exports in 2024
$1.46B
−1.1% vs 2023, imports $1.54B
2019 to 2024
Top exporters
  1. China40.0%
  2. India * partner reported26.6%
  3. Germany8.0%
Top importers
  1. United States25.6%
  2. Brazil6.7%
  3. Argentina5.9%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Phenylethyl 3-methylcaffeate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Phenylethyl 3-methylcaffeate, based on the data on this page

What is Phenylethyl 3-methylcaffeate?

Caffeic Acid 3-Methyl Phenethyl Ester has been reported in Pteronia paniculata and Hansenia forbesii.

What is the CAS number of Phenylethyl 3-methylcaffeate?

The CAS registry number of Phenylethyl 3-methylcaffeate is 71835-85-3. Other or deprecated CAS numbers: 132335-98-9.

What is the molecular formula and weight of Phenylethyl 3-methylcaffeate?

The molecular formula of Phenylethyl 3-methylcaffeate is C18H18O4 and its molar mass is 298.34 g/mol.

What is Phenylethyl 3-methylcaffeate used for?

Known uses and roles of Phenylethyl 3-methylcaffeate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Phenylethyl 3-methylcaffeate hazardous?

No GHS hazard classification for Phenylethyl 3-methylcaffeate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Phenylethyl 3-methylcaffeate?

Phenylethyl 3-methylcaffeate is usually classified under HS code 291899 (Carboxylic acids with additional oxygen function and their anhydrides, halides…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Phenylethyl 3-methylcaffeate?

Post a free request on CompoundList and suppliers of Phenylethyl 3-methylcaffeate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Phenylethyl 3-methylcaffeate?

Suppliers quote Phenylethyl 3-methylcaffeate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Phenylethyl 3-methylcaffeate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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