2,2,4,6,6-Pentamethylheptane

C₁₂H₂₆CAS 13475-82-6170.34 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₂₆
Molar mass: 170.34 g/mol
Exact mass: 170.2035 Da
Density: 0.7487 g/mL (at 20 °C)
Melting point: −67 °C
Boiling point: 177.8 °C
logP: 4.49Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 2

Hazards

Danger

H226 Flammable liquid and vapor95.8% of notifiers
H304 May be fatal if swallowed and enters airways88.4% of notifiers
H413 May cause long lasting harmful effects to aquatic life80.1% of notifiers

Aggregated from 336 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

13475-82-6

SMILES

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

InChIKey

VKPSKYDESGTTFR-UHFFFAOYSA-N

InChI

InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

Weigh it out

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

Names and synonyms

3 names

Heptane, 2,2,4,6,6-pentamethyl-
Marukazol R
Daphne alpha cleaner MX

Work with 2,2,4,6,6-Pentamethylheptane

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-Trimethylhexane16747-26-572 % similar (+-)-2,2,4,4,6,8,8-Heptamethylnonane4390-04-967 % similar 3,5,5-Trimethyl-1-hexanol3452-97-959 % similar 3,5,5-Trimethylhexanal5435-64-357 % similar 2,2,4-Trimethylpentane540-84-156 % similar 3,5,5-Trimethylhexanoyl chloride36727-29-452 % similar 3,5,5-Trimethylhexanoic acid3302-10-150 % similar 3,5,5-Trimethylhexanoyl peroxide3851-87-450 % similar

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

Same formula

Dodecane112-40-3 Isododecane31807-55-3 2,2,4,4,6-Pentamethylheptane62199-62-6 2-Methylundecane7045-71-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook