3,3-Dimethylheptane
Properties
- Molecular formula
- C9H20
- Molar mass
- 128.26 g/mol
- Exact mass
- 128.1565 Da
- Density
- 0.7304 g/mL (at 20 °C)
- Boiling point
- 137.3 °C
- logP
- 3.61Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 4
Hazards
Danger
- H226 Flammable liquid and vapor22% of notifiers
- H304 May be fatal if swallowed and enters airways22% of notifiers
- H315 Causes skin irritation78% of notifiers
Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P264, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P332+P317, P362+P364, P370+P378, P403+P235, P405, P501
Identifiers
CAS number
4032-86-4SMILES
CCCCC(C)(C)CCInChIKey
BVAKDOXCVSMKHE-UHFFFAOYSA-NInChI
InChI=1S/C9H20/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
1 names
- Heptane, 3,3-dimethyl-
Work with 3,3-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3,3-Dimethyloctane4110-44-585 % similar
4,4-Dimethyloctane15869-95-167 % similar
3,3-Dimethylpentane562-49-253 % similar
3-Methyl-3-heptanol5582-82-150 % similar
2,2-Dimethylhexane590-73-850 % similar
2-Methylhexan-2-ol625-23-046 % similar
2-Butyl-2-ethyl-1,3-propanediol115-84-444 % similar
5-Methyl-5-nonanol33933-78-744 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.