3,5,5-Trimethyl-1-hexanol

C₉H₂₀OCAS 3452-97-9144.26 g/mol

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Properties

Molecular formula: C₉H₂₀O
Molar mass: 144.26 g/mol
Exact mass: 144.1514 Da
Density: 0.83 g/mL
Melting point: −70 °C
Boiling point: 193 °C
Flash point: 93 °C (open cup)
logP: 2.44Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation69.7% of notifiers
H319 Causes serious eye irritation64.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure72% of notifiers
H412 Harmful to aquatic life with long lasting effects27.4% of notifiers

Aggregated from 838 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

3452-97-9

SMILES

CC(CCO)CC(C)(C)C

InChIKey

BODRLKRKPXBDBN-UHFFFAOYSA-N

InChI

InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

Weigh it out

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

Names and synonyms

7 names

1-Hexanol, 3,5,5-trimethyl-
Nonylol
3,5,5-Trimethylhexanol
i-Nonyl alcohol
3,5,5-Trimethylhexyl alcohol
NSC 83151
NSC 97226

Work with 3,5,5-Trimethyl-1-hexanol

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,2,4,6,6-Pentamethylheptane13475-82-659 % similar 3-Methyl-1,5-pentanediol4457-71-059 % similar 3-Methyl-1-pentanol589-35-556 % similar 2,2,4-Trimethylhexane16747-26-552 % similar (2R)-2-Methyl-1,4-butanediol22644-28-652 % similar (S)-2-Methyl-1,4-butanediol70423-38-052 % similar 3,7-Dimethyl-1,7-octanediol107-74-448 % similar 3,7-Dimethyl-1-octanol106-21-845 % similar

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

Same formula

2,6-Dimethyl-4-heptanol108-82-7 2,6-Dimethyl-2-heptanol13254-34-7 1-Nonanol143-08-8 3,6-Dimethyl-3-heptanol1573-28-0 2,4-Dimethyl-3-heptanol19549-72-5 3-Methyl-3-octanol5340-36-3 4-Nonanol5932-79-6 Nonan-5-ol623-93-8

Elsewhere

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