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Also known as: 91648-24-7, 1,3-propanediol, 2,2-bis(hydroxymethyl)-, allyl ether, 2-(hydroxymethyl)-2-(prop-2-enoxymethyl)propane-1,3-diol, Pentaerythritol allyl ether, 3784-12-1, 2,2-bis(hydroxymethyl)-1,3-propanediol allyl ether
Molecular Formula
C8H16O4
Molecular Weight
176.21  g/mol
InChI Key
RFIMISVNSAUMBU-UHFFFAOYSA-N

CAS 91648-24-7
1 2D Structure

CAS 91648-24-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(hydroxymethyl)-2-(prop-2-enoxymethyl)propane-1,3-diol
2.1.2 InChI
InChI=1S/C8H16O4/c1-2-3-12-7-8(4-9,5-10)6-11/h2,9-11H,1,3-7H2
2.1.3 InChI Key
RFIMISVNSAUMBU-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C=CCOCC(CO)(CO)CO
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 91648-24-7

2. 1,3-propanediol, 2,2-bis(hydroxymethyl)-, Allyl Ether

3. 2-(hydroxymethyl)-2-(prop-2-enoxymethyl)propane-1,3-diol

4. Pentaerythritol Allyl Ether

5. 3784-12-1

6. 2,2-bis(hydroxymethyl)-1,3-propanediol Allyl Ether

7. 1,3-propanediol, 2-(hydroxymethyl)-2-[(2-propen-1-yloxy)methyl]-

8. 2-(hydroxymethyl)-2-[(prop-2-en-1-yloxy)methyl]propane-1,3-diol

9. Einecs 293-883-9

10. 1,3-propanediol,2,2-bis(hydroxymethyl)-,allyl Ether

11. Unii-8s4v89348v

12. Schembl109961

13. Zinc56961843

14. Akos006277432

15. 8s4v89348v

16. Sb85058

17. 2,2-bis(hydroxymethyl)-1,3-propanediolallylether

18. A1-06693

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 176.21 g/mol
Molecular Formula C8H16O4
XLogP3-1.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass176.10485899 g/mol
Monoisotopic Mass176.10485899 g/mol
Topological Polar Surface Area69.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity112
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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