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CAS 1067-08-9 3-Ethyl-3-methylpentane molecular structure lightbox
CAS RN: 1067-08-9

3-Ethyl-3-methylpentane

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Batchno.20251227 1ml In stock Shanghai Inquiry
  • Product code: ICTE0258
  • Purity/Analytical Methods: >99.0%(GC)
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1067-08-9 / 3-ethyl-3-methylpentane

3-Ethyl-3-methylpentane | 3-METHYL-3-ETHYLPENTANE | EINECS 213-923-0

Standard CAS: 1067-08-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1067-08-9
Multi CAS
No
Molecular Formula
C8H18
Molecular Weight
114.230000
Exact Mass
114.140851
SMILES
CCC(C)(CC)CC
InChI
InChI=1S/C8H18/c1-5-8(4,6-2)7-3/h5-7H2,1-4H3
InChIKey
GIEZWIDCIFCQPS-UHFFFAOYSA-N
Synonyms
3-Ethyl-3-methylpentane 3-METHYL-3-ETHYLPENTANE EINECS 213-923-0 DTXSID9074690 NSC 73956

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
Molar refractivity
38.98
TPSA
0.0000

LogP / Solubility

WLOGP
3.22
MLOGP
2.83
XLogP3
4.1
Consensus LogP
3.38
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
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)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H225: Highly Flammable liquid and vapor [Danger Flammable liquids] H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315: Causes skin irritation [Warning Skin corrosion/irritation] H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501

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