Propyl Propionate extrapure, 99%

CAT: 0565-25034-01Size: 250 mLDry Ice: NoHazardous: No

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CAT#:0565-25034-01Size:250 mL

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Description

Part B

CAS Number

106-36-5

UN Code

UN No.: 3272, IMCO Class No.: 3, Packing Group: II

Storage Temperature

Room Temperature

Chemical Information

Propyl propionate

Propyl propionate is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a biomarker, a fungal metabolite, a human metabolite and a rat metabolite. It is functionally related to a propan-1-ol.

CAS Number	106-36-5
PubChem CID	7803
IUPAC Name	propyl propanoate
Molecular Formula	C6H12O2
Molecular Weight	116.16
XLogP	1.7
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	8
Formal Charge	0
Complexity	68

SMILES

CCCOC(=O)CC

InChI

InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3

InChIKey

MCSINKKTEDDPNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 106-36-5

CID: 7803

Formula: C6H12O2

MW: 116.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	116.16
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	116.083729621
Monoisotopic Mass	116.083729621
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	68.9
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

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Propyl Propionate extrapure, 99%

Chemical Information

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