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CAS 18776-92-6 “(E)-4-Octenoic acid(trans-4-octenoic acid)” molecular structure lightbox
CAS RN: 18776-92-6

“(E)-4-Octenoic acid(trans-4-octenoic acid)”

  • Product code: SSC-087283
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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: 1g
  • 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 18776-92-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

18776-92-6 / (E)-oct-4-enoic acid

Standard CAS: 18776-92-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
18776-92-6
Multi CAS
No
Molecular Formula
C8H14O2
Molecular Weight
142.200000
Exact Mass
142.099380
SMILES
CCC/C=C/CCC(=O)O
InChI
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h4-5H,2-3,6-7H2,1H3,(H,9,10)/b5-4+
InChIKey
PFHBCQFBHMBAMC-SNAWJCMRSA-N

Physical Properties

Melting Point
4 °C
Boiling Point
105.00 to 106.00 °C. @ 5.00 mm Hg
Density
0.924-0.930
Physical Description
Liquid Colourless liquid; Greasy aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.92
TPSA
37.3

LogP / Solubility

WLOGP
2.21
MLOGP
1.94
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.02

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

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