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CAS 90530-31-7 Octyl Acrylate (mixture of branched chain isomers) (stabilized with MEHQ) molecular structure lightbox
CAS RN: 90530-31-7

Octyl Acrylate (mixture of branched chain isomers) (stabilized with MEHQ)

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Batchno.20250315 25ml In stock Shanghai, Shandong Inquiry
  • Product code: ICTI0639
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90530-31-7 / 2-ethylhexyl prop-2-enoate

Standard CAS: 90530-31-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
90530-31-7
Multi CAS
Yes
Molecular Formula
C11H20O2
Molecular Weight
184.270000
Exact Mass
184.146330
InChI
InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3
InChIKey
GOXQRTZXKQZDDN-UHFFFAOYSA-N

Physical Properties

Melting Point
-130 °F (NTP, 1992) -90 °C -130 °F
Boiling Point
417 to 424 °F at 760 mmHg (NTP, 1992) 214-218 °C Boiling point: 130 °C @ 50 mm Hg; conversion factor: 1 ppm = 7.52 mg/cu cm 213.5 °C 417-424 °F
Density
0.885 at 68 °F (USCG, 1999) - Less dense than water; will float 0.880 g/cu cm at 25 °C Relative density (water = 1): 0.89 0.885
Physical Description
2-ethylhexyl acrylate appears as a clear colorless liquid with a pleasant odor. Less dense than water and insoluble in water. Vapors heavier than air. Flash point 180 °F. Used in making of paints and plastics. Liquid Colorless liquid with a pleasant odor; [HSDB] Pale yellow liquid with a pleasant odor; [NTP] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. Clear liquid with a pleasant odor.
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.73
Rotatable bonds
7
H-bond acceptors
2
Molar refractivity
54.46
TPSA
26.3

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
3.8
Consensus LogP
3.1
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-1.76

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
2

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