Methyl 4-octylbenzoate

CAT: 0127-OR110469-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR110469-01Size:1 g

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CAS Number

54256-51-8

MDL Number

MFCD06203813

Purity

=95%

Smiles

CCCCCCCCc1ccc(cc1)C(=O)OC

Chemical Information

Benzoic acid, 4-octyl-, methyl ester

CAS Number	54256-51-8
PubChem CID	104715
IUPAC Name	methyl 4-octylbenzoate
Molecular Formula	C16H24O2
Molecular Weight	248.36
XLogP	6.4
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Heavy Atom Count	18
Formal Charge	0
Complexity	217

SMILES

CCCCCCCCC1=CC=C(C=C1)C(=O)OC

InChI

InChI=1S/C16H24O2/c1-3-4-5-6-7-8-9-14-10-12-15(13-11-14)16(17)18-2/h10-13H,3-9H2,1-2H3

InChIKey

NKSKNAWLKUQLNY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54256-51-8

CID: 104715

Formula: C16H24O2

MW: 248.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	248.36
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	248.177630004
Monoisotopic Mass	248.177630004
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	217
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
OR110268-01	Ethyl 4-octylbenzoate
OR940897-01	Methyl 4-methyl-4-nitropentanoate
OR1013824-01	Methyl 4- ((4-Formylphenoxy) Methyl) Benzoate
PC1021811-01	Methyl 4- ((4-fluorophenoxy) methyl) benzoate
OR1092028	Methyl 4-methyl-α-oxobenzeneacetate
OR310783-01	Methyl 4-[ (acetylsulfanyl) methyl]oxane-4-carboxylate
OR1091381-01	(4- ((4-ethylphenoxy) methyl) phenyl) (methyl) sulfane
OR311245	Methyl 4-methyl-2- (4-methylphenyl) benzoate
OR1078573-01	4-Methyl-4-nitrovaleraldehyde
OR923726-01	4-Methyl-4-heptanol

Catalog	Name
sc-228548	Methyl 4-methyl-4-nitropentanoate
ZMA54487-01	Methyl 4-[ (4-nitrophenoxy) methyl]benzoate
GRA47062-01	Methyl 4-[ (4-bromophenoxy) methyl]benzoate
XPD10566-01	4-Methyl-4-[ (methylsulfanyl) methyl]piperidine
sc-269503	Methyl 4-[ (4-formylphenoxy) methyl]benzoate
016395	4-[ (4-Methoxyphenyl) methyl]-4-methyl-2-phenyl-
MBS6046722-01	4-[(4-Methoxyphenyl)methyl]-4-methyl-2-phenyl-
DXC58253-01	Methyl 4-[ (4-fluorophenyl) methyl]oxane-4-carboxylate
VLB48281-01	Methyl ({4-[ (morpholin-4-yl) methyl]phenyl}methyl) amine
sc-315190	4-[ (3-Methyl-4-nitrophenoxy) methyl]piperidine