4-tert-Butoxybenzaldehyde

CAT: 0926-FB67936-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0926-FB67936-01Size:1 g

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CAS Number

57699-45-3

MDL Number

MFCD00040800

Smiles

CC (C) (C) OC1=CC=C (C=C1) C=O

Molecular Formula

C11H14O2

Molecular Weight

178.23 g/mol

Controlled

Chemical Information

p-tert-Butoxybenzaldehyde

CAS Number	57699-45-3
PubChem CID	93774
IUPAC Name	4-[(2-methylpropan-2-yl)oxy]benzaldehyde
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	2.7
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	161

SMILES

CC(C)(C)OC1=CC=C(C=C1)C=O

InChI

InChI=1S/C11H14O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3

InChIKey

VWSFZYXXQDKXKQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 57699-45-3

CID: 93774

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	161
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
OR470408	3-tert-Butoxybenzaldehyde
OR930137-01	2-tert-Butoxybenzaldehyde
sc-232521	4-Butoxybenzaldehyde
OR1011620-01	4-N-Butoxybenzaldehyde
OR1088631	3-Bromo-4-butoxybenzaldehyde
sc-282987	2-butoxybenzaldehyde
sc-312600	3-Butoxybenzaldehyde
OR1080590	3,5-Dibromo-4-butoxybenzaldehyde
sc-460948	3-sec-Butoxybenzaldehyde
266321-01	2-Sec-Butoxybenzaldehyde