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CAS 16400-72-9 5-HYDROXY-2-DECENOIC ACID LACTONE molecular structure lightbox
CAS RN: 16400-72-9

5-HYDROXY-2-DECENOIC ACID LACTONE

  • Product code: SSC-071581
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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 16400-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

16400-72-9 / 2-heptyl-2,3-dihydropyran-6-one

Standard CAS: 16400-72-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16400-72-9
Multi CAS
No
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
SMILES
CCCCCCCC1CC=CC(=O)O1
InChI
InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3
InChIKey
XPTXKXKPWKNYKB-UHFFFAOYSA-N

Physical Properties

Boiling Point
315.00 to 317.00 °C. @ 760.00 mm Hg
Density
1.470-1.480
Physical Description
Liquid clear, light yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
57.01
TPSA
26.3

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
4.2
Consensus LogP
3.42
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
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)
-1.63

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 89 of 89 companies. For more detailed information, please visit ECHA C&L website.

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