2,2,5-Trimethylhexane

C₉H₂₀CAS 3522-94-9128.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₂₀
Molar mass: 128.26 g/mol
Exact mass: 128.1565 Da
Density: 0.7082 g/mL (at 20 °C)
Melting point: −105.7 °C
Boiling point: 124 °C
logP: 3.47Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways18.8% of notifiers
H315 Causes skin irritation16.7% of notifiers
H336 May cause drowsiness or dizziness16.7% of notifiers
H411 Toxic to aquatic life with long lasting effects16.7% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

3522-94-9

SMILES

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

InChIKey

HHOSMYBYIHNXNO-UHFFFAOYSA-N

InChI

InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3

Weigh it out

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

Names and synonyms

2 names

Hexane, 2,2,5-trimethyl-
NSC 65657

Work with 2,2,5-Trimethylhexane

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

2,5-Dimethyl-2-hexanol3730-60-752 % similar 2,2,4-Trimethylpentane540-84-150 % similar 2,5-Dimethylhexane592-13-247 % similar 3,6-Dimethyl-3-heptanol1573-28-044 % similar 2,6-Dimethyl-2-heptanol13254-34-744 % similar 3,6-Dimethyl-1-heptyn-3-ol19549-98-543 % similar 2,7-Dimethyloctane1072-16-842 % similar 2,2,4,4,6-Pentamethylheptane62199-62-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4,4-Dimethyl heptane1068-19-5 2,2,4,4-Tetramethylpentane1070-87-7 Nonane111-84-2 2,2,4-Trimethylhexane16747-26-5 (±)-2,4-Dimethylheptane2213-23-2 2,5-Dimethylheptane2216-30-0 3-Methyloctane2216-33-3 2,3-Dimethylheptane3074-71-3

Elsewhere

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