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CAS 84600-66-8 CAPRIC ACID-1-13C molecular structure lightbox
CAS RN: 84600-66-8

CAPRIC ACID-1-13C

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Batchno.20250210 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS84600-66-8
  • Purity/Analytical Methods: >99.0%
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84600-66-8 / decanoic acid

Standard CAS: 84600-66-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
84600-66-8
Multi CAS
Yes
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i10+1
InChIKey
GHVNFZFCNZKVNT-DETAZLGJSA-N

Physical Properties

Melting Point
88.7 °F (NTP, 1992) 31.5 °C 31.9 °C
Boiling Point
514 to 518 °F at 760 mmHg (NTP, 1992) 268.7 °C 268.00 to 270.00 °C. @ 760.00 mm Hg
Density
0.893 (USCG, 1999) - Less dense than water; will float 0.890 at 40 °C/4 °C Precipitates unchanged from dil nitric acid (density 1.14) by addition of water Density/Specfific gravity: 0.88 kg/l at 4 °C
Physical Description
Decanoic acid is a white crystalline solid with a rancid odor. Melting point 31.5 °C. Soluble in most organic solvents and in dilute nitric acid; non-toxic. Used to make esters for perfumes and fruit flavors and as an intermediate for food-grade additives. Pellets or Large Crystals; NKRA; Liquid, Other Solid; Other Solid; Liquid White solid with an unpleasant odor; Insoluble in water; mp = 31.5 deg C; [Hawley] Off-white wax or crystalline solid with a rancid odor; Insoluble in water; Solid white crystals/unpleasant, rancid odour
Appearance
Crystalline solid White crystals Needles White crystals or needles Pale yellow solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.25
TPSA
37.3

LogP / Solubility

WLOGP
3.21
MLOGP
2.82
XLogP3
4.1
Consensus LogP
3.38
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.41
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)
-1.49

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
1.5

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