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CAS 105-01-1 Isobutyl furfurylacetate molecular structure lightbox
CAS RN: 105-01-1

Isobutyl furfurylacetate

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250707 100g Out of stock Inquiry
Batchno.20260625 10g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20250621 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250509 25g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251210 5g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS105-01-1
  • Purity/Analytical Methods: >99.0%
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105-01-1 / 2-methylpropyl 3-(furan-2-yl)propanoate

Standard CAS: 105-01-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
105-01-1
Multi CAS
No
Molecular Formula
C11H16O3
Molecular Weight
196.240000
Exact Mass
196.109944
SMILES
CC(C)COC(=O)CCC1=CC=CO1
InChI
InChI=1S/C11H16O3/c1-9(2)8-14-11(12)6-5-10-4-3-7-13-10/h3-4,7,9H,5-6,8H2,1-2H3
InChIKey
SVDPTFHRRNUNRS-UHFFFAOYSA-N

Physical Properties

Boiling Point
105.00 °C. @ 3.00 mm Hg
Density
1.007-1.013
Physical Description
Colourless to pale, straw-yellow liquid; Fruity, winey, brandy-like aroma
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
52.83
TPSA
39.44

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.54
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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (11.2%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (11.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement Codes
P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501

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