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2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester

PubChem CID
6450437
Structure
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester_small.png
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • 2-Butoxyethyl p-methoxycinnamate
  • 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester
  • 72845-39-7
  • LUPLDBUGMCGYST-JXMROGBWSA-N
Molecular Weight
278.34 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-29
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C16H22O4/c1-3-4-11-19-12-13-20-16(17)10-7-14-5-8-15(18-2)9-6-14/h5-10H,3-4,11-13H2,1-2H3/b10-7+
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

LUPLDBUGMCGYST-JXMROGBWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCOCCOC(=O)/C=C/C1=CC=C(C=C1)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H22O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

72845-39-7

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
278.34 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
278.15180918 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
278.15180918 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
44.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
280
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester: INACTIVE

7 Safety and Hazards

7.1 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-butoxyethyl ester

7.2 Other Safety Information

Chemical Assessment
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

8 Classification

8.1 ChemIDplus

8.2 EPA TSCA and CDR Classification

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS