Hexanoic acid, 3,5,5-trimethyl-


Chemical Name: Hexanoic acid, 3,5,5-trimethyl-
CAS Number: 3302-10-1
Product Number: AG003IJL(AGN-PC-0JLYY3)
Synonyms:
MDL No:
Molecular Formula: C9H18O2
Molecular Weight: 158.2380

Identification/Properties


Properties
MP:
-70°C
BP:
121 °C (10 mmHg)
Storage:
Room Temperature;
Form:
Liquid
Refractive Index:
1.4278-1.4298
Solubility:
Miscible with the usual organic solvents.
Computed Properties
Molecular Weight:
158.241g/mol
XLogP3:
2.8
Hydrogen Bond Donor Count:
1
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
4
Exact Mass:
158.131g/mol
Monoisotopic Mass:
158.131g/mol
Topological Polar Surface Area:
37.3A^2
Heavy Atom Count:
11
Formal Charge:
0
Complexity:
133
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


GHS Pictogram:
Signal Word:
Warning
UN#:
-
Hazard Statements:
H302-H315-H319
Precautionary Statements:
P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Class:
-
Packing Group:
-

NMR Spectrum


Other Analytical Data


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