Heptane-d16

C₇D₁₆CAS 33838-52-7116.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇D₁₆
Molar mass: 116.30 g/mol
Exact mass: 116.2256 Da
logP: 2.98Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 4

Hazards

Danger

H225 Highly Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways100% of notifiers
H315 Causes skin irritation100% of notifiers
H336 May cause drowsiness or dizziness100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 43 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

33838-52-7

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

InChIKey

IMNFDUFMRHMDMM-NEBSKJCTSA-N

InChI

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2,7D2

Weigh it out

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

Names and synonyms

1 names

N-Heptane-D16

Work with Heptane-d16

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Heptane142-82-5Unlabelled

Similar compounds

Hexane-d1421666-38-689 % similar Cyclohexane-D121735-17-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dimethylpentane108-08-7 2-Methylhexane31394-54-4 Triptane464-06-2 3,3-Dimethylpentane562-49-2 2,3-Dimethylpentane565-59-3 3-Methylhexane589-34-4 2,2-Dimethylpentane590-35-2

Elsewhere

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