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CAS 114099-96-6 Fraision butyrate molecular structure lightbox
CAS RN: 114099-96-6

Fraision butyrate

  • Product code: SSC-013991
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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: 25g
  • Available purity: ≥96%
  • 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 114099-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥96% 0 Out of Stock Shanghai Inquiry

114099-96-6 / (2,5-dimethyl-4-oxofuran-3-yl) butanoate

4-BUTYROXY-2,5-DIMETHYL-3(2H)-FURANONE | Butanoic acid, 4,5-dihydro-2,5-dimethyl-4-oxo-3-furanyl ester | furaneyl butyrate

Standard CAS: 114099-96-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114099-96-6
Multi CAS
Yes
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
SMILES
CCCC(=O)OC1=C(OC(C1=O)C)C
InChI
InChI=1S/C10H14O4/c1-4-5-8(11)14-10-7(3)13-6(2)9(10)12/h6H,4-5H2,1-3H3
InChIKey
JOLGAERKCZYHLF-UHFFFAOYSA-N
Synonyms
4-BUTYROXY-2,5-DIMETHYL-3(2H)-FURANONE Butanoic acid, 4,5-dihydro-2,5-dimethyl-4-oxo-3-furanyl ester furaneyl butyrate FEMA No. 3970 2,5-Dimethyl-3-oxo-(2H)-fur-4-yl butyrate

Physical Properties

Density
1.095-1.103
Physical Description
Colourless to pale yellow liquid; Spicy, sweet aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.25
TPSA
52.6

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.83

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 90 of 90 companies. For more detailed information, please visit ECHA C&L website.

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