[email protected]
CAS 2004-70-8 trans-1,3-Pentadiene (stabilized with TBC) molecular structure lightbox
CAS RN: 2004-70-8

trans-1,3-Pentadiene (stabilized with TBC)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260421 1ml In stock Inquiry
  • Product code: ICTP0647
  • Purity/Analytical Methods: >90.0%(GC)
GET A QUOTE

2004-70-8 / (3E)-penta-1,3-diene

Standard CAS: 2004-70-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
2004-70-8
Multi CAS
No
Molecular Formula
C5H8
Molecular Weight
68.120000
Exact Mass
68.062600
SMILES
C/C=C/C=C
InChI
InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+
InChIKey
PMJHHCWVYXUKFD-SNAWJCMRSA-N

Physical Properties

Melting Point
-222 °F (USCG, 1999) -87.5 °C -87 °C
Boiling Point
109 °F at 760 mmHg (NFPA, 2010) 42 °C
Density
0.6834 at 68 °F (average value for cis and trans isomers) (USCG, 1999) - Less dense than water; will float 0.6760 @ 20 °C/4 °C 0.6710 g/ml @ 25 °C 0.7 g/cm³ Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.7
Physical Description
1,3-pentadiene appears as a clear colorless liquid with an acrid odor. A dangerous fire risk. Vapors are irritating to the eyes and respiratory system. Subject to polymerization if heated or contaminated. If the polymerization takes place inside a container, the container may violently rupture. Insoluble in water. Used to make intermediates and polymers. Liquid Colorless liquid; [Hawley] Colorless liquid; [HSDB] Unpleasant odor; [CHEMINFO] COLOURLESS LIQUID.
Appearance
Colorless liquid
State
Liquid
Storage Conditions
Separated from strong oxidants. Fireproof. Store in an area without drain or sewer access. Ventilation along the floor.

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
Molar refractivity
25.01
TPSA
0.0000

LogP / Solubility

WLOGP
1.75
MLOGP
1.52
XLogP3
2.4
Consensus LogP
1.89
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1

Safety & Transport

Pictogram(s)
Flammable Health Hazard Irritant
Signal
Danger
GHS Hazard Statements
H225 (94.9%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (70.7%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (90.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (90.3%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501 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, and P501 P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, P370+P378, P403+P233, P403+P235, P405, and P501
Hazard Class/Division
3
Packing Group
II

Customers Also Viewed

Get In Touch

Contact Us