Ethyl isobutyl phthalate

CAT: 0127-OR1037998-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1037998-01Size:250 mg

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CAS Number

94491-96-0

MDL Number

MFCD28053434

Purity

97%

Smiles

CCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C

Chemical Information

Ethyl isobutyl phthalate

CAS Number	94491-96-0
PubChem CID	21943930
IUPAC Name	1-O-ethyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
Molecular Formula	C14H18O4
Molecular Weight	250.29
XLogP	3.1
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Heavy Atom Count	18
Formal Charge	0
Complexity	286

SMILES

CCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C

InChI

InChI=1S/C14H18O4/c1-4-17-13(15)11-7-5-6-8-12(11)14(16)18-9-10(2)3/h5-8,10H,4,9H2,1-3H3

InChIKey

POXXQVSKWJPZNO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 94491-96-0

CID: 21943930

Formula: C14H18O4

MW: 250.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	250.29
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	250.12050905
Monoisotopic Mass	250.12050905
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	286
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
OR1027576-01	Butyl Isobutyl Phthalate
BUP11237-01	Butyl isobutyl phthalate
OR1048671-01	EThyl Isobutyl Carbonate
OR916458	Ethyl isobutyl ketone
OR1040335-01	Ethyl methyl phthalate
OR1028687-01	Mono-2- (Methacryloyloxy) Ethyl Phthalate
BUP23168	Mono (2-ethyl-5-hydroxyhexyl) phthalate
OR1029339-01	Isobutyl Valerate
OR1078843-01	Isobutyl Mercaptan
BUP06962-01	Isobutyl decanoate

Catalog	Name
UDA49196-01	Ethyl isobutyl phthalate
443655-01	Butyl Isobutyl Phthalate
163240	Cyclohexyl Isobutyl Phthalate
443656	Butyl Isobutyl Phthalate-d4
A22689-100	Butyl isobutyl phthalate 100mg
A22689-50	Butyl isobutyl phthalate 50mg
A22689-25	Butyl isobutyl phthalate 25mg
A22689-500	Butyl isobutyl phthalate 500mg
A22689-10	Butyl isobutyl phthalate 10mg
TRC-H173315-1G	Heptan-4-yl Isobutyl Phthalate