4-Isobutoxybenzaldehyde

CAT: 0127-OR958803-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR958803-01Size:5 g

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CAS Number

18962-07-7

MDL Number

MFCD01922006

Purity

97%

Smiles

CC(C)COc1ccc(C=O)cc1

Chemical Information

4-Isobutoxybenzaldehyde

CAS Number	18962-07-7
PubChem CID	249810
IUPAC Name	4-(2-methylpropoxy)benzaldehyde
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	3.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	146

SMILES

CC(C)COC1=CC=C(C=C1)C=O

InChI

InChI=1S/C11H14O2/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-7,9H,8H2,1-2H3

InChIKey

PWASYRSZCSTUIW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18962-07-7

CID: 249810

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	146
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
OR1084985-01	4-Chloro-2-isobutoxybenzaldehyde
PC1010856	4-Fluoro-3-isobutoxybenzaldehyde
PC1018076-01	3-Chloro-4-fluoro-5-isobutoxybenzaldehyde
PC1019220-01	2-bromo-4-fluoro-5-isobutoxybenzaldehyde
OR1095847	5-bromo-2-isobutoxybenzaldehyde
PC1018689-01	2-Fluoro-5-isobutoxybenzaldehyde
PC1010853	3-fluoro-5-isobutoxybenzaldehyde
PC1009271-01	2-fluoro-3-isobutoxybenzaldehyde
OR1086748-01	3-bromo-5-isobutoxybenzaldehyde
OR1080629-01	3,5-dichloro-2-isobutoxybenzaldehyde

Catalog	Name
sc-284267	4-isobutoxybenzaldehyde
sc-283186	2-isobutoxybenzaldehyde
sc-283774	3-isobutoxybenzaldehyde
sc-284547	5-bromo-2-isobutoxybenzaldehyde
sc-284593	5-chloro-2-isobutoxybenzaldehyde
HY-W099255-01	Ethyl 4,4,4,4',4',4'-hexafluoro-DL-valinate
25725310-100g	4,4'-Sulfonyldiphenol (4,4'-Dihydroxydiphenylsulfone)
FT77427	4,4,4-Trifluorovaline
AAA46134	4,4,4-Trifluorobutanamide
JH290997	4,4,4-Trifluorobutanal