4-Pentylbenzoic acid

CAT: 0024-sc-262124ASize: 25 gDry Ice: NoHazardous: No

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CAT#:0024-sc-262124ASize:25 g

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CAS Number

26311-45-5

Chemical Information

4-Pentylbenzoic acid

CAS Number	26311-45-5
PubChem CID	33479
IUPAC Name	4-pentylbenzoic acid
Molecular Formula	C12H16O2
Molecular Weight	192.25
XLogP	4.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	14
Formal Charge	0
Complexity	169

SMILES

CCCCCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C12H16O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3,(H,13,14)

InChIKey

CWYNKKGQJYAHQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 26311-45-5

CID: 33479

Formula: C12H16O2

MW: 192.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.25
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	192.115029749
Monoisotopic Mass	192.115029749
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	169
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
sc-232945	4-Pentylbenzoyl chloride
sc-277680	4,4,4-Trichlorobutyric acid
sc-349750A	4,4-difluoropentanoic acid
sc-349750	4,4-difluoropentanoic acid
sc-210168	4,4'-Dithiobisbenzoic Acid
sc-217022	4,4'-Dithiobisphenylbutyric Acid
sc-485962	4,4'-Biphenyldisulfonic Acid
sc-487699	4,4'-Isopropylidenediphenoxyacetic acid
sc-233044	4,4'-Dithiodibutyric acid
sc-233027	4,4'-Biphenyldiboronic acid

Catalog	Name
OR21922-01	4-Pentylbenzoic acid
abx183640-01	4-n-Pentylbenzoic acid
FD61416-01	2,4-Dihydroxy-6-pentylbenzoic acid
FD76773-01	2,6-Dihydroxy-4-pentylbenzoic acid
233413-01	4-n-Pentylbenzoic acid 99+% (GC)
P04595-01	P-Pentylbenzoic acid 99%
OR470353	2-Hydroxy-5-pentylbenzoic acid
OR1090337-01	2-ethoxy-5-pentylbenzoic acid
OR1090419-01	2-methoxy-5-pentylbenzoic acid
OR1011652-01	4-Pentylbenzoic Acid 4'-Cyano[1,1-Biphenyl]-4-yl Ester