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CAS 109317-78-4 3-Buten-2-one, 4-butoxy-1,1,1-trifluoro-, (3E)- molecular structure lightbox
CAS RN: 109317-78-4

3-Buten-2-one, 4-butoxy-1,1,1-trifluoro-, (3E)-

  • Product code: SSC-010574
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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: 5g
  • 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 109317-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

109317-78-4 / (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one

4-Butoxy-1,1,1-trifluorobut-3-en-2-one | 3-Buten-2-one, 4-butoxy-1,1,1-trifluoro-, (3E)- | SCHEMBL3091279

Standard CAS: 109317-78-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109317-78-4
Multi CAS
Yes
Molecular Formula
C8H11F3O2
Molecular Weight
196.170000
Exact Mass
196.071114
SMILES
CCCCO/C=C/C(=O)C(F)(F)F
InChI
InChI=1S/C8H11F3O2/c1-2-3-5-13-6-4-7(12)8(9,10)11/h4,6H,2-3,5H2,1H3/b6-4+
InChIKey
JMCLSTURONLRIB-GQCTYLIASA-N
Synonyms
4-Butoxy-1,1,1-trifluorobut-3-en-2-one 3-Buten-2-one, 4-butoxy-1,1,1-trifluoro-, (3E)- SCHEMBL3091279 butoxyvinyl trifluoromethyl ketone AKOS030229536

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
41.06
TPSA
26.3

LogP / Solubility

WLOGP
2.45
MLOGP
2.15
XLogP3
2.5
Consensus LogP
2.37
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.57
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)
-2.18

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)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P210, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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