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Triethylene glycol monoadipate

CAT: 0013-GTR19192537Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19192537Size:25 mg
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Description
Triethylene glycol monoadipate
CAS Number
64114-59-6
Smiles
O=C (O) CCCCC (=O) OCCOCCOCCO
Molecular Formula
C12H22O7
Molecular Weight
278.30
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Triethylene glycol monoadipate
CAS Number64114-59-6
PubChem CID116544
IUPAC Name6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-6-oxohexanoic acid
Molecular FormulaC12H22O7
Molecular Weight278.30
XLogP-0.7
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count19
Formal Charge0
Complexity242
SMILES
C(CCC(=O)OCCOCCOCCO)CC(=O)O
InChI
InChI=1S/C12H22O7/c13-5-6-17-7-8-18-9-10-19-12(16)4-2-1-3-11(14)15/h13H,1-10H2,(H,14,15)
InChIKey
ZJRNXLJWZAVCCB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triethylene glycol monoadipate
CAS: 64114-59-6
CID: 116544
Formula: C12H22O7
MW: 278.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.30
XLogP3-0.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass278.13655304
Monoisotopic Mass278.13655304
Topological Polar Surface Area102 Ų
Heavy Atom Count19
Formal Charge0
Complexity242
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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