2,5-Dimethyl-2,5-hexanediol

C₈H₁₈O₂CAS 110-03-2146.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₈O₂
Molar mass: 146.23 g/mol
Exact mass: 146.1307 Da
Density: 0.898 g/mL (at 20 °C)
Melting point: 92 °C
Boiling point: 118 °C (at 15 Torr)
logP: 1.31Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Danger

H315 Causes skin irritation16.5% of notifiers
H318 Causes serious eye damage78.9% of notifiers

Aggregated from 133 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P362+P364

Identifiers

CAS number

110-03-2

SMILES

CC(C)(O)CCC(C)(C)O

InChIKey

ZWNMRZQYWRLGMM-UHFFFAOYSA-N

InChI

InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3

Weigh it out

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

Names and synonyms

5 names

2,5-Hexanediol, 2,5-dimethyl-
1,1,4,4-Tetramethyl-1,4-butanediol
2,5-Dihydroxy-2,5-dimethylhexane
NSC 5595
2,5-Dimethylhexane-2,5-diol

Reactions

α,α,α',α'-Tetramethyltetramethylene glycol (2,5-Hexanediol, 2,5-dimethyl-)product

Work with 2,5-Dimethyl-2,5-hexanediol

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

Isopentyldiol2568-33-465 % similar 2-Methylpentan-2-ol590-36-365 % similar 2-Methylhexan-2-ol625-23-061 % similar 2,5-Dimethyl-2-hexanol3730-60-755 % similar 2-Methylpropane-1,2-diol558-43-053 % similar tert-Amyl alcohol75-85-453 % similar 2,6-Dimethyl-2-heptanol13254-34-752 % similar 1-Amino-2-methyl-2-propanol2854-16-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Di-tert-butyl peroxide110-05-4 1,2-Octanediol1117-86-8 2-Hexoxyethanol112-25-4 (3R,6R)-3,6-Octanediol129619-37-0 2,2,4-Trimethyl-1,3-pentanediol144-19-4 2-(2-Ethoxyethoxy)-2-methylpropane51422-54-9 1,8-Octanediol629-41-4 Etohexadiol94-96-2

Elsewhere

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