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CAS 108321-49-9 PALMITOLEIC ACID LAURYL ESTER molecular structure lightbox
CAS RN: 108321-49-9

PALMITOLEIC ACID LAURYL ESTER

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  • Product code: starshine_CAS108321-49-9
  • Purity/Analytical Methods: >99.0%
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108321-49-9 / dodecyl hexadec-9-enoate

Dodecyl Hexadec-9-enoate | DTXSID80399646 | RefChem:339509

Standard CAS: 108321-49-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108321-49-9
Multi CAS
Yes
Molecular Formula
C28H54O2
Molecular Weight
422.700000
Exact Mass
422.412381
SMILES
CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCC
InChI
InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28(29)30-27-25-23-21-19-14-12-10-8-6-4-2/h13,15H,3-12,14,16-27H2,1-2H3
InChIKey
CDXFYPWJGOODOG-UHFFFAOYSA-N
Synonyms
Dodecyl Hexadec-9-enoate DTXSID80399646 RefChem:339509 DTXCID10350503 9-Hexadecenoic acid,dodecyl ester, (9Z)-

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.89
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
133.02
TPSA
26.3

LogP / Solubility

WLOGP
9.71
MLOGP
8.57
XLogP3
12.1
Consensus LogP
10.13
Log S (ESOL)
-6.99
Class (ESOL)
Insoluble
Log S (Ali)
-10.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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