1,6-Heptadiene
Properties
- Molecular formula
- C7H12
- Molar mass
- 96.17 g/mol
- Exact mass
- 96.0939 Da
- Melting point
- −129 °C
- Boiling point
- 90 °C
- logP
- 2.53Crippen estimate
- Polar surface area
- 0.0 Ų
- 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
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation97.5% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
3070-53-9SMILES
C=CCCCC=CInChIKey
GEAWFZNTIFJMHR-UHFFFAOYSA-NInChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1,6-Heptadiene
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
1,7-Octadiene3710-30-383 % similar
1,9-Decadiene1647-16-177 % similar
1,13-Tetradecadiene21964-49-877 % similar
1,8-Nonadiene4900-30-577 % similar
1,5-Hexadiene592-42-767 % similar
5-Bromo-1-pentene1119-51-359 % similar
1-Hexene592-41-659 % similar
4-Penten-1-ol821-09-059 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds