Isooctan-1-ol

C₈H₁₈OCAS 26952-21-6130.23 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₈H₁₈O
Molar mass: 130.23 g/mol
Exact mass: 130.1358 Da
Density: 0.832 g/mL (at 20 °C)
Melting point: below 100 °C
Boiling point: 186 °C (at 800 Torr)
Flash point: 82.2 °C (open cup)
Water solubility: 640 mg/L (25 °C)
logP: 2.20Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed66.8% of notifiers
H315 Causes skin irritation67.5% of notifiers
H319 Causes serious eye irritation65% of notifiers
H335 May cause respiratory irritation27% of notifiers
H336 May cause drowsiness or dizziness26.4% of notifiers
H412 Harmful to aquatic life with long lasting effects27.5% of notifiers

Aggregated from 397 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26952-21-6

SMILES

CC(C)CCCCCO

InChIKey

BWDBEAQIHAEVLV-UHFFFAOYSA-N

InChI

InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

Weigh it out

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

Names and synonyms

3 names

Isooctanol
Isooctyl alcohol
Exxal 8

Work with Isooctan-1-ol

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

Isostearyl alcohol27458-93-1100 % similar Isohexanol626-89-179 % similar 2,7-Dimethyloctane1072-16-861 % similar Isoamyl alcohol123-51-360 % similar 3,7-Dimethyl-1-octanol106-21-856 % similar Isododecane31807-55-352 % similar 2-Methyloctane3221-61-252 % similar 2-Methyldecane6975-98-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Ethylhexanol104-76-7 1-Octanol111-87-5 2-Octanol123-96-6 Dibutyl ether142-96-1 5-Methyl-3-heptanol18720-65-5 2,5-Dimethyl-3-hexanol19550-07-3 4-Ethyl-3-hexanol19780-44-0 3-Octanol20296-29-1

Elsewhere

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