Propyl Isobutyrate

CAT: 0127-OR1077686Size: 25 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1077686Size:25 mL

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

644-49-5

Synonyms

Isobutyric Acid Propyl Ester

MDL Number

MFCD00053781

Purity

>97.0%

Smiles

CCCOC (=O) C (C) C

Chemical Information

Propyl isobutyrate

Propyl 2-methylpropanoate is a carboxylic ester.

CAS Number	644-49-5
PubChem CID	12571
IUPAC Name	propyl 2-methylpropanoate
Molecular Formula	C7H14O2
Molecular Weight	130.18
XLogP	2.1
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	86

SMILES

CCCOC(=O)C(C)C

InChI

InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3

InChIKey

AZFUASHXSOTBNU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 644-49-5

CID: 12571

Formula: C7H14O2

MW: 130.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	130.18
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	130.099379685
Monoisotopic Mass	130.099379685
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	86.9
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-489744	Propyl Isobutyrate
P27610	N-Propyl Isobutyrate USP
MBS5783528	Phenol, m-(1-methyl-3-propyl-3-pyrrolidinyl)-, isobutyrate
sc-479313	2-[1-Phenyl-3- (1-piperidinyl) propyl]phenyl Isobutyrate
GTR19222945-01	Phenol, m- (1-methyl-3-propyl-3-pyrrolidinyl) -, isobutyrate
FE139442-01	Ethyl isobutyrate
T203956-01	Butyl Isobutyrate
455931-01	Methyl Isobutyrate
269055-01	Citronellyl isobutyrate
446382-01	Desonide Isobutyrate