[email protected]
CAS 13820-09-2 Trimethyl Orthovalerate molecular structure lightbox
CAS RN: 13820-09-2

Trimethyl Orthovalerate

  • Product code: SSC-048153
GET A QUOTE
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: 5g, 10g, 25g, 100g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 13820-09-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry

13820-09-2 / 1,1,1-trimethoxypentane

Standard CAS: 13820-09-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13820-09-2
Multi CAS
No
Molecular Formula
C8H18O3
Molecular Weight
162.230000
Exact Mass
162.125594
SMILES
CCCCC(OC)(OC)OC
InChI
InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
InChIKey
XUXVVQKJULMMKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
43.28
TPSA
27.69

LogP / Solubility

WLOGP
1.77
MLOGP
1.55
XLogP3
1.7
Consensus LogP
1.67
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately 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)
-2.45

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (98.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (14.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us