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CAS 13475-82-6 2,2,4,6,6-Pentamethylheptane molecular structure lightbox
CAS RN: 13475-82-6

2,2,4,6,6-Pentamethylheptane

  • Product code: SSC-042656
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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: 5ml
  • 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 13475-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5ml ≥98% 0 Out of Stock Beijing Inquiry

13475-82-6 / 2,2,4,6,6-pentamethylheptane

Standard CAS: 13475-82-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13475-82-6
Multi CAS
No
Molecular Formula
C12H26
Molecular Weight
170.330000
Exact Mass
170.203451
SMILES
CC(CC(C)(C)C)CC(C)(C)C
InChI
InChI=1S/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3
InChIKey
VKPSKYDESGTTFR-UHFFFAOYSA-N

Physical Properties

Physical Description
Clear colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
Molar refractivity
57.31
TPSA
0.0000

LogP / Solubility

WLOGP
4.49
MLOGP
3.95
XLogP3
5.6
Consensus LogP
4.68
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.57

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H226 (95.8%): Flammable liquid and vapor [Warning Flammable liquids] H304 (88.4%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H413 (80.1%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, and P501

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