trans-1,3-Pentadiene

C₅H₈CAS 2004-70-868.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₈
Molar mass: 68.12 g/mol
Exact mass: 68.0626 Da
Density: 0.671 g/mL (at 25 °C)
Melting point: −87.5 °C
Boiling point: 42 °C
Flash point: -29 °C (closed cup)
Water solubility: 690 mg/L
logP: 1.75Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H225 Highly Flammable liquid and vapor94.9% of notifiers
H304 May be fatal if swallowed and enters airways70.7% of notifiers

Aggregated from 256 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

2004-70-8

SMILES

C=C/C=C/C

InChIKey

PMJHHCWVYXUKFD-SNAWJCMRSA-N

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

Weigh it out

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

Names and synonyms

12 names

1,3-Pentadiene, (3E)-
1,3-Pentadiene, (E)-
Piperylene, trans-
(3E)-1,3-Pentadiene
trans-Piperylene
trans-1-Methylbutadiene
(E)-1,3-Pentadiene
trans-1-Methyl-1,3-butadiene
1,3-trans-Pentadiene
(E)-Piperylene
NSC 73901
1,3-Pentadiene

Work with trans-1,3-Pentadiene

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.

Piperylene504-60-9Stereo not defined

Similar compounds

1,3,5-Hexatriene2235-12-354 % similar Trans,trans-2,4-Hexadiene5194-51-446 % similar 2,4-Hexadiene592-46-146 % similar Propylene115-07-140 % similar 1-Methoxy-1,3-butadiene3036-66-640 % similar Hexadiene42296-74-240 % similar 1,3-Hexadiene592-48-340 % similar Propylene tetramer6842-15-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cyclopentene142-29-0 Housane185-94-4 1,4-Pentadiene591-93-5 3-Methylbut-1-yne598-23-2 3-Methyl-1,2-butadiene598-25-4 1-Pentyne627-19-0 2-Pentyne627-21-4

Elsewhere

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