1,3,5-Adamantanetriol
Properties
- Molecular formula
- C10H16O3
- Molar mass
- 184.23 g/mol
- Exact mass
- 184.1099 Da
- logP
- 0.18Crippen estimate
- Polar surface area
- 60.7 Ų
- H-bond donors / acceptors
- 3 / 3
- Rotatable bonds
- 0
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
99181-50-7SMILES
C1C2CC3(CC1(CC(C2)(C3)O)O)OInChIKey
MCYBYTIPMYLHAK-UHFFFAOYSA-NInChI
InChI=1S/C10H16O3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7,11-13H,1-6H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.15 (s, 6H), 2.00 (br s, 3H), 1.79 (d, J = 7.0 Hz, 6H), 1.43 (sept, J = 7.0 Hz, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 76.5, 56.9, 48.9, 33.9.[M + H]+
[M + H]+ Calcd for C10H17O3 185.1172[M + Na]+
[M + Na]+ Calcd for C10H16NaO3 207.0992[M − H]−
[M − H]− Calcd for C10H15O3 183.1027Elemental analysis
Anal. Calcd for C10H16O3: C, 65.19; H, 8.75.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1,3,5-Adamantanetriol
Similar compounds
1,3-Dihydroxyadamantane5001-18-367 % similar
1-Hydroxy-3,5-dimethyladamantane707-37-959 % similar
1-Adamantanol768-95-656 % similar
3-Amino-1-adamantanol702-82-946 % similar
3-(Hydroxymethyl)adamantan-1-ol38584-37-142 % similar
5-Hydroxy-2-adamantanone20098-14-037 % similar
3-Hydroxyadamantane-1-carboxylic acid42711-75-137 % similar
trans-4-Aminoadamantan-1-ol hydrochloride62075-23-434 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.