1,5,9-Cyclododecatriene
Properties
- Molecular formula
- C12H18
- Molar mass
- 162.28 g/mol
- Exact mass
- 162.1409 Da
- Density
- 0.891 g/mL (at 20 °C)
- Melting point
- −18 °C
- Boiling point
- 100–101 °C
- Flash point
- 88 °C (closed cup)
- logP
- 4.01Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Danger
- H304 May be fatal if swallowed and enters airways100% of notifiers
- H400 Very toxic to aquatic life96.5% of notifiers
- H410 Very toxic to aquatic life with long lasting effects100% of notifiers
Aggregated from 173 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P273, P301+P316, P331, P391, P405, P501
Identifiers
CAS number
4904-61-4SMILES
C1=CCCC=CCCC=CCC1InChIKey
ZOLLIQAKMYWTBR-UHFFFAOYSA-NInChI
InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- CDT
- NSC 72433
- 1,5,9-Cyclooctadecatriene
Work with 1,5,9-Cyclododecatriene
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
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.
Similar compounds
1,5-Cyclooctadiene111-78-4100 % similar
1,5-Cyclooctadiene1552-12-1100 % similar
Cyclobutene822-35-5100 % similar
Bis(cyclooctadiene)nickel(0)1295-35-867 % similar
Cyclohexene110-83-856 % similar
Cyclopentene142-29-056 % similar
Cyclohexa-1,3-diene592-57-456 % similar
Dichloro(cycloocta-1,5-diene)platinum(II)12080-32-950 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.