CAS RN: 19780-11-1
2-Dodecen-1-ylsuccinic Anhydride (cis- and trans- mixture)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD0976
- Purity/Analytical Methods: >95.0%(T)
19780-11-1 / 3-[(E)-dodec-2-enyl]oxolane-2,5-dione
Basic Information
CAS
19780-11-1
Multi CAS
No
Molecular Formula
C16H26O3
Molecular Weight
266.380000
Exact Mass
266.188195
SMILES
CCCCCCCCC/C=C/CC1CC(=O)OC1=O
InChI
InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h10-11,14H,2-9,12-13H2,1H3/b11-10+
InChIKey
UYCICMIUKYEYEU-ZHACJKMWSA-N
Physical Properties
Boiling Point
356 to 360 °F at 5 mmHg (NTP, 1992)
Density
1.002 at 77 °F (NTP, 1992) - Denser than water; will sink
Physical Description
2-dodecen-1-ylsuccinic anhydride is a light yellow clear viscous oil. (NTP, 1992)
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
10
H-bond acceptors
3
Molar refractivity
75.57
TPSA
43.37
LogP / Solubility
WLOGP
4.16
MLOGP
3.67
XLogP3
5.1
Consensus LogP
4.31
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (98.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (42.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H319 (93.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (28.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501
