Atracurium Impurity 71

CAT: 1299-RM-A200371-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A200371-02Size:25 mg

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

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CAS Number

5436-53-3

Synonyms

Pentane-1,5-diyl diformate

Molecular Formula

C7H12O4

Molecular Weight

160.17

Target Alternative Name

Atracurium

Product Name Synonym

Pentane-1,5-diyl diformate

Chemical Information

5-Formyloxypentyl formate

CAS Number	5436-53-3
PubChem CID	228645
IUPAC Name	5-formyloxypentyl formate
Molecular Formula	C7H12O4
Molecular Weight	160.17
XLogP	1.1
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Heavy Atom Count	11
Formal Charge	0
Complexity	90

SMILES

C(CCOC=O)CCOC=O

InChI

InChI=1S/C7H12O4/c8-6-10-4-2-1-3-5-11-7-9/h6-7H,1-5H2

InChIKey

UFUBXBNNMWIXNH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5436-53-3

CID: 228645

Formula: C7H12O4

MW: 160.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	160.17
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	160.07355886
Monoisotopic Mass	160.07355886
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	90.6
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