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CAS 105-79-3 Isobutyl Hexanoate molecular structure lightbox
CAS RN: 105-79-3

Isobutyl Hexanoate

  • Product code: SSC-006785
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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: 500g
  • 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 105-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Hong Kong Inquiry

105-79-3 / 2-methylpropyl hexanoate

Isobutyl hexanoate | Isobutyl caproate | 2-METHYLPROPYL HEXANOATE

Standard CAS: 105-79-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
105-79-3
Multi CAS
Yes
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCCCCC(=O)OCC(C)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-10(11)12-8-9(2)3/h9H,4-8H2,1-3H3
InChIKey
UXUPPWPIGVTVQI-UHFFFAOYSA-N
Synonyms
Isobutyl hexanoate Isobutyl caproate 2-METHYLPROPYL HEXANOATE Hexanoic acid, 2-methylpropyl ester FEMA No. 2202

Physical Properties

Density
0.854-0.858
Physical Description
Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals. clear, colourless to yellowish liquid with a fruity, cocoa odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
49.94
TPSA
26.3

LogP / Solubility

WLOGP
2.77
MLOGP
2.43
XLogP3
3.4
Consensus LogP
2.87
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.8
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)
-1.81

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
Signal
Warning
GHS Hazard Statements
H315 (21.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (21.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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