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116193-72-7 | 1,3-Dioxane-5-carboxylic acid, 2-(1-methylethyl)-
CAS No: 116193-72-7 Catalog No: AG000BVB MDL No:
Product Description
Catalog Number:
AG000BVB
Chemical Name:
1,3-Dioxane-5-carboxylic acid, 2-(1-methylethyl)-
CAS Number:
116193-72-7
Molecular Formula:
C8H14O4
Molecular Weight:
174.1944
IUPAC Name:
2-propan-2-yl-1,3-dioxane-5-carboxylic acid
InChI:
InChI=1S/C8H14O4/c1-5(2)8-11-3-6(4-12-8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)
InChI Key:
LAMFNZWIXHJCMW-UHFFFAOYSA-N
SMILES:
CC(C1OCC(CO1)C(=O)O)C
EC Number:
418-170-3
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.089g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.196g/mol
Monoisotopic Mass:
174.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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