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CAS 1191-16-8 3-Methyl-2-butenyl Acetate molecular structure lightbox
CAS RN: 1191-16-8

3-Methyl-2-butenyl Acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251112 100ml / 500ml / 2.5L Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: SSC-019568
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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: ＞97%
  • 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 1191-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

1191-16-8 / 3-methylbut-2-enyl acetate

Prenyl acetate | 3,3-Dimethylallyl acetate | 3-Methyl-2-butenyl acetate

Standard CAS: 1191-16-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1191-16-8
Multi CAS
Yes
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CC(=CCOC(=O)C)C
InChI
InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h4H,5H2,1-3H3
InChIKey
XXIKYCPRDXIMQM-UHFFFAOYSA-N
Synonyms
Prenyl acetate 3,3-Dimethylallyl acetate 3-Methyl-2-butenyl acetate Isopent-2-enyl acetate 3-methylbut-2-enyl acetate

Physical Properties

Boiling Point
151.00 to 152.00 °C. @ 752.00 mm Hg
Density
0.911-0.922
Physical Description
Dry Powder, Liquid, Other Solid; Liquid Liquid Colourless liquid; Natural green apple banana aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
36.06
TPSA
26.3

LogP / Solubility

WLOGP
1.52
MLOGP
1.33
XLogP3
1.8
Consensus LogP
1.55
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
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)
-2.43

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
Signal
Warning
GHS Hazard Statements
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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