2,2,4,4-Tetramethylcyclobutane-1,3-diol

C₈H₁₆O₂CAS 3010-96-6144.21 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₈H₁₆O₂
Molar mass: 144.21 g/mol
Exact mass: 144.1150 Da
Melting point: 129–137 °C
logP: 0.77Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H228 Flammable solid25.9% of notifiers
H302 Harmful if swallowed73.4% of notifiers
H315 Causes skin irritation26.6% of notifiers
H319 Causes serious eye irritation26.6% of notifiers
H335 May cause respiratory irritation25.9% of notifiers

Aggregated from 158 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

Identifiers

CAS number

3010-96-6

SMILES

CC1(C)C(O)C(C)(C)C1O

InChIKey

FQXGHZNSUOHCLO-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C8H17O2 145.1223

[M + Na]+

[M + Na]+ Calcd for C8H16NaO2 167.1043

[M − H]−

[M − H]− Calcd for C8H15O2 143.1078

Elemental analysis

Anal. Calcd for C8H16O2: C, 66.63; H, 11.18.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

2,2,4,4-Tetramethyl-1,3-cyclobutanediol
1,3-Cyclobutanediol, 2,2,4,4-tetramethyl-
Tetramethyl-1,3-cyclobutanediol
NSC 46473
2,4-Dihydroxy-1,1,3,3-tetramethylcyclobutane
1,3-Dihydroxy-2,2,4,4-tetramethylcyclobutane
2,2,4,4-Tetramethyl-1,3-cyclobutandiol

Work with 2,2,4,4-Tetramethylcyclobutane-1,3-diol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Fenchol1632-73-138 % similar (+)-Fenchol2217-02-938 % similar Hydrogenated bisphenol A80-04-636 % similar 1,1,1,3,3,3-Hexafluoro-2-propanol29463-77-233 % similar Hexafluoro-2-propanol920-66-133 % similar Pinacolyl alcohol464-07-330 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylbutyl acetate10031-87-5 Cyclohexanedimethanol105-08-8 Isoamyl propionate105-68-0 1,1-Diethoxy-2-butene10602-34-3 Methyl heptanoate106-73-0 4-Methyl-2-pentyl acetate108-84-9 Butyl butyrate109-21-7 2-Methylheptanoic acid1188-02-9

Elsewhere

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