Sec-Butyl 2-acetoxybenzoate

CAT: 0127-OR1049595-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1049595-01Size:100 mg

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CAS Number

899442-48-9

Purity

95%

Smiles

O=C(OC(C)CC)C1=CC=CC=C1OC(C)=O

Chemical Information

sec-Butyl 2-acetoxybenzoate

CAS Number	899442-48-9
PubChem CID	69165300
IUPAC Name	butan-2-yl 2-acetyloxybenzoate
Molecular Formula	C13H16O4
Molecular Weight	236.26
XLogP	2.8
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	275

SMILES

CCC(C)OC(=O)C1=CC=CC=C1OC(=O)C

InChI

InChI=1S/C13H16O4/c1-4-9(2)16-13(15)11-7-5-6-8-12(11)17-10(3)14/h5-9H,4H2,1-3H3

InChIKey

QLJDWMXPVRBDTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 899442-48-9

CID: 69165300

Formula: C13H16O4

MW: 236.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	236.26
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	236.10485899
Monoisotopic Mass	236.10485899
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	275
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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sc-355571A	N-butyl-N- (sec-butyl) -2-chloroacetamide
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RDC92288-01	4- (Sec-butyl) -2-chlorothiazole
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1021600 500	2-Bromobutane- (sec-Butyl bromide)
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