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CAS 27247-96-7 2-Ethylhexyl nitrate molecular structure lightbox
CAS RN: 27247-96-7

2-Ethylhexyl nitrate

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260311 2.5L In stock Shanghai, Shandong Inquiry
Batchno.20250527 500ml In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS27247-96-7
  • Purity/Analytical Methods: >99.0%
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27247-96-7 / 2-ethylhexyl nitrate

Standard CAS: 27247-96-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
27247-96-7
Multi CAS
Yes
Molecular Formula
C8H17NO3
Molecular Weight
175.230000
Exact Mass
175.120843
InChI
InChI=1S/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
InChIKey
NKRVGWFEFKCZAP-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid Light yellow liquid with a pleasant odor; [CAMEO] Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
46.25
TPSA
52.37

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
4
Consensus LogP
2.84
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.64
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)
-2.08

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

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