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 Formula	C₈H₁₆O₄
Molecular Weight	176.21 g/mol
XLogP3	-1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	176.10485899 g/mol
Monoisotopic Mass	176.10485899 g/mol
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	112
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

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