Methyl 4-phenylbutanoate

CAT: 1299-RG-E140630-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-E140630-01Size:10 mg

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CAS Number

2046-17-5

Synonyms

Methyl 4-phenylbutanoate

Molecular Formula

C11H14O2

Molecular Weight

178.23

Product Name Synonym

Methyl 4-phenylbutanoate

Chemical Information

Methyl 4-Phenylbutyrate

Methyl 4-phenylbutanoate is a fatty acid methyl ester.

CAS Number	2046-17-5
PubChem CID	281254
IUPAC Name	methyl 4-phenylbutanoate
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	2.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	148

SMILES

COC(=O)CCCC1=CC=CC=C1

InChI

InChI=1S/C11H14O2/c1-13-11(12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

InChIKey

YRYZGVBKMWFWGT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2046-17-5

CID: 281254

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RG-M200873-01	Methyl 2-Methyl-4-Nitrobenzoate
RG-A261774-01	Methyl 4-Methyl-3-Oxopentanoate
RG-M082526-01	Methyl 4-Methyl-5-Oxohexanoate
RG-M200875-01	Methyl 3-Methyl-4-Nitrobenzoate
RG-E140548-01	Methyl 4-chlorobenzenesulfinate
RG-A130974-01	Methyl 4-Aminobenzenesulfonate
RG-M052004-01	Methyl 4-Hydroxybenzoate
RG-M082545-01	Methyl 4-Chloropentanoate
RG-M010200-01	Methyl 4-Chlorobutyrate
RG-A262042-01	Methyl 4-Hydroxypicolinate

Catalog	Name
OR480836-01	Methyl 4-phenylbutanoate
sc-353945A	Methyl 4-amino-4-phenylbutanoate
GT HW 0410-01	Methyl 2-amino-4-phenylbutanoate
LBA05738-01	Methyl 2-methyl-4-oxo-4-phenylbutanoate
JH915161	METHYL 2-BROMO-4-PHENYLBUTANOATE
OR471098	Methyl 3-amino-4-phenylbutanoate
GCA52355-01	Methyl 4-amino-4-phenylbutanoate hydrochloride
JBA68703-01	Methyl 4-nitro-3-phenylbutanoate
GAA83700-01	Methyl 4-bromo-2-phenylbutanoate
OR1986-01	Methyl 2-oxo-4-phenylbutanoate