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CAS 72377-05-0 (2S)-2-Ethylhexanoic acid molecular structure lightbox
CAS RN: 72377-05-0

(2S)-2-Ethylhexanoic acid

  • Product code: SSC-181905
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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: ≥98%
  • 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 72377-05-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

72377-05-0 / 2-ethylhexanoic acid

Standard CAS: 72377-05-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
72377-05-0
Multi CAS
Yes
Molecular Formula
C8H16O2
Molecular Weight
144.210000
Exact Mass
144.115030
InChI
InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKey
OBETXYAYXDNJHR-UHFFFAOYSA-N

Physical Properties

Melting Point
-117 °F (NTP, 1992) -59.00 °C. @ 760.00 mm Hg -59 °C -117 °F
Boiling Point
442 °F at 760 mmHg (NTP, 1992) 228 °C 220.00 to 223.00 °C. @ 760.00 mm Hg 227 °C 442 °F
Density
0.903 (USCG, 1999) - Less dense than water; will float 0.9031 g/cu cm at 25 °C Relative density (water = 1): 0.90 0.903
Physical Description
Ethylhexoic acid is a colorless to light yellow liquid with a mild odor. It will burn though it may take some effort to ignite. It is slightly soluble in water. It is corrosive to metals and tissue. It is used to make paint dryers and plasticizers. Liquid Clear liquid with a mild odor; [HSDB] Colorless to light yellow liquid; [CAMEO] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. A colorless to light yellow liquid with a mild odor.
Appearance
Clear liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.94
TPSA
37.3

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2.6
Consensus LogP
2.3
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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