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CAS 1117-31-3 Butane-1,3-diyl diacetate molecular structure lightbox
CAS RN: 1117-31-3

Butane-1,3-diyl diacetate

  • Product code: SSC-012276
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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 1117-31-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

1117-31-3 / 3-acetyloxybutyl acetate

1,3-Butanediol diacetate | 1,3-Butylene diacetate | 1,3-Butylene glycol diacetate

Standard CAS: 1117-31-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1117-31-3
Multi CAS
Yes
Molecular Formula
C8H14O4
Molecular Weight
174.190000
Exact Mass
174.089209
SMILES
CC(CCOC(=O)C)OC(=O)C
InChI
InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
InChIKey
MPAGVACEWQNVQO-UHFFFAOYSA-N
Synonyms
1,3-Butanediol diacetate 1,3-Butylene diacetate 1,3-Butylene glycol diacetate 1,3-Butanediol, diacetate 1,3-Butanediol, 1,3-diacetate

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
42.48
TPSA
52.6

LogP / Solubility

WLOGP
0.89
MLOGP
0.78
XLogP3
0.8
Consensus LogP
0.82
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 5 of 5 companies. For more detailed information, please visit ECHA C&L website.

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