Trans,trans,trans-1,5,9-Cyclododecatriene

C₁₂H₁₈CAS 676-22-2162.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₈
Molar mass: 162.28 g/mol
Exact mass: 162.1409 Da
Melting point: 34 °C
Boiling point: 92 °C (at 10 Torr)
logP: 4.01Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0
Double bonds: E, E, EE/Z, in SMILES order

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

676-22-2

SMILES

C1=C/CC/C=C/CC/C=C/CC/1

InChIKey

ZOLLIQAKMYWTBR-FFWAUJBHSA-N

InChI

InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1+,9-7+,10-8+

Weigh it out

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

Names and synonyms

6 names

1,5,9-Cyclododecatriene, (1E,5E,9E)-
1,5,9-Cyclododecatriene, (E,E,E)-
(1E,5E,9E)-1,5,9-Cyclododecatriene
All-trans-1,5,9-Cyclododecatriene
(E,E,E)-1,5,9-Cyclododecatriene
(1E,5E,9E)-Cyclododeca-1,5,9-triene

Work with Trans,trans,trans-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 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.

1,5,9-Cyclododecatriene4904-61-4Stereo not defined Cyclododecatriene706-31-0Stereoisomer

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.

All similar compounds

Same formula

1,4-Diisopropylbenzene100-18-5 1,3,5-Triethylbenzene102-25-0 Hexylbenzene1077-16-3 1-tert-Butyl-3-ethylbenzene14411-56-4 Bis(1-methylethyl)benzene25321-09-9 1,2,4-Trivinylcyclohexane2855-27-8 3,9-Dodecadiyne61827-89-2

Elsewhere

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