Octinoxate

CAT: 0127-BUP18876-02Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-BUP18876-02Size:1 g

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CAS Number

5466-77-3

Synonyms

2-Ethylhexyl 4-methoxycinnamate, ethylhexyl methoxycinnamate, Octyl 4-methoxycinnamate, Octyl methoxycinnamate

Purity

=98%

Smiles

CCCCC(CC)COC(=O)\C=C\c1ccc(OC)cc1

Chemical Information

Octinoxate

Octyl 4-methoxycinnamic acid is a cinnamate ester.

CAS Number	5466-77-3
PubChem CID	5355130
IUPAC Name	2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate
Molecular Formula	C18H26O3
Molecular Weight	290.4
XLogP	5.3
Topological Polar Surface Area	35.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Heavy Atom Count	21
Formal Charge	0
Complexity	304

SMILES

CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC

InChI

InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+

InChIKey

YBGZDTIWKVFICR-JLHYYAGUSA-N

Chemical Structure

2D Structure

CAS: 5466-77-3

CID: 5355130

Formula: C18H26O3

MW: 290.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	290.4
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	290.18819469
Monoisotopic Mass	290.18819469
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TRC-O257500-10G	Octinoxate
TRC-O257502-25MG	Octinoxate-13C3
TRC-O257503-2.5MG	Octinoxate-d3
HY-B1234A	(E) -Octinoxate
HY-B1234R-01	Octinoxate (Standard)
HY-B1234S	Octinoxate-13C, d3
AR-O01036-01	Octinoxate-13C-d3
HY-B1234AS	(E) -Octinoxate-13C, d3
AR-O01035-01	Octinoxate (Octyl 4-Methoxycinnamate)