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CAS 1929-77-7 Vernolat, 100μg/mL, U(%)=2 in methanol molecular structure lightbox
CAS RN: 1929-77-7

Vernolat, 100μg/mL, U(%)=2 in methanol

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Batchno.20250519 1ml Out of stock 5-7 business days Inquiry
  • Product code: LINV820470
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1929-77-7 / (Z)-11-(3-pentyloxiran-2-yl)undec-9-enoate

Standard CAS: 1929-77-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1929-77-7
Multi CAS
No
Molecular Formula
C18H31O3-
Molecular Weight
295.400000
Exact Mass
295.227320
SMILES
CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)[O-]
InChI
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8-
InChIKey
CCPPLLJZDQAOHD-FLIBITNWSA-M

Physical Properties

Boiling Point
149-150 °C at 30 mm Hg
Density
0.952 at 20 °C/20 °C
Physical Description
Clear liquid with a sweet mild odor of garlic; Technical product is clear yellow liquid; [HSDB] Clear liquid
Appearance
Clear liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.83
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
83.89
TPSA
52.66

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
6.2
Consensus LogP
4.43
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.38
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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H361: Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501

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