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CAS 142-83-6 (E,E)-2,4-Hexadienal molecular structure lightbox
CAS RN: 142-83-6

(E,E)-2,4-Hexadienal

  • Product code: SSC-052689
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 142-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

142-83-6 / (2E,4E)-hexa-2,4-dienal

Standard CAS: 142-83-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
142-83-6
Multi CAS
No
Molecular Formula
C6H8O
Molecular Weight
96.130000
Exact Mass
96.057515
SMILES
C/C=C/C=C/C=O
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
InChIKey
BATOPAZDIZEVQF-MQQKCMAXSA-N

Physical Properties

Boiling Point
174 °C; 76 °C @ 30 mm Hg
Density
0.898 @ 20 °C 0.896-0.902 (20°)
Physical Description
Yellow liquid; Yellow liquid; powerful but sweet-green aroma, in dilution pleasant citrusy green
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
30.02
TPSA
17.07

LogP / Solubility

WLOGP
1.32
MLOGP
1.15
XLogP3
1.2
Consensus LogP
1.22
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-2.37

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
1.5

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Irritant Corrosive Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (97.2%): Flammable liquid and vapor [Warning Flammable liquids] H302 (97.2%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (> 99.9%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (97.3%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (99.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P316, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, and P501 P203, P210, P260, P262, P264, P264+P265, P270, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P363, P370+P378, P403, P405, and P501 P203, P261, P262, P264, P270, P272, P280, P301+P317, P302+P352, P316, P318, P321, P330, P333+P317, P361+P364, P362+P364, P405, and P501

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