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CAS 1468-39-9 Isovaleric Anhydride molecular structure lightbox
CAS RN: 1468-39-9

Isovaleric Anhydride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260506 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: SSC-057729
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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: 100g
  • Available purity: ≥95%
  • 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 1468-39-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shenzhen Inquiry

1468-39-9 / 3-methylbutanoyl 3-methylbutanoate

Standard CAS: 1468-39-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1468-39-9
Multi CAS
No
Molecular Formula
C10H18O3
Molecular Weight
186.250000
Exact Mass
186.125594
SMILES
CC(C)CC(=O)OC(=O)CC(C)C
InChI
InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey
FREZLSIGWNCSOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
50.01
TPSA
43.37

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-2.33

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)
Corrosive Acute Toxic
Signal
Danger
GHS Hazard Statements
H311 (86.4%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P262, P264, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P361+P364, P363, P405, and P501

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