2,5-Dimethylheptane

C₉H₂₀CAS 2216-30-0128.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₂₀
Molar mass: 128.26 g/mol
Exact mass: 128.1565 Da
logP: 3.47Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor15.2% of notifiers
H315 Causes skin irritation84.8% of notifiers
H400 Very toxic to aquatic life84.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects84.8% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P391, P403+P235, P501

Identifiers

CAS number

2216-30-0

SMILES

CCC(C)CCC(C)C

InChIKey

HQZHQNKZOYIKQC-UHFFFAOYSA-N

InChI

InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3

Weigh it out

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

Work with 2,5-Dimethylheptane

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

2,6-Dimethyloctane2051-30-171 % similar 3-Methylhexane589-34-457 % similar (±)-2,4-Dimethylhexane589-43-557 % similar 3-Methylpentane96-14-056 % similar 2,5-Dimethylhexane592-13-253 % similar 3-Methyl-1-pentanol589-35-552 % similar 3-Methylheptane589-81-152 % similar 1-Ethyl-4-methylcyclohexane3728-56-150 % 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 3-Methyloctane2216-33-3 2,3-Dimethylheptane3074-71-3 2-Methyloctane3221-61-2

Elsewhere

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