tert-Butyl 6-iodohexanoate

Name: tert-Butyl 6-iodohexanoate
Brand: ChemScene
Availability: InStock
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CAS No. 67899-04-1
Cat. No. CS-0528784
Purity≥98%
MDL No.MFCD27979336

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Structure of 67899-04-1

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General Information

CAS No. 67899-04-1
Cat. No. CS-0528784
Purity ≥98%
MDL No. MFCD27979336
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₀H₁₉IO₂
Molecular Weight 298.16
Synonym(s) None
SMILES O=C(OC(C)(C)C)CCCCCI

Description

tert-Butyl 6-iodohexanoate features a reactive iodide handle at one terminus and a tert-butyl ester group at the other, enabling straightforward functionalization in late-stage diversification. This bifunctional scaffold supports efficient cross-coupling reactions and serves as a robust building block for complex molecular architectures.

Application

tert-Butyl 6-iodohexanoate serves as a versatile alkylating agent and key building block in synthetic organic chemistry, enabling efficient C–C bond formation via palladium-catalyzed cross-coupling reactions. The iodide functionality offers high reactivity in Suzuki, Stille, and Negishi couplings, while the tert-butyl ester group provides stability and ease of subsequent hydrolysis or selective transformations. Its linear aliphatic chain and functional group tolerance make it ideal for constructing complex intermediates in medicinal chemistry and materials science applications.

Synthesis

Route1
- In-stock
  
  65868-63-5
- ~98%
- In-stock
  
  67899-04-1
References
- Castellanos, L.; Gateau-Olesker, A.; Panne-Jacolot, F.; Cleophax, J.; Gero, S.D. Tetrahedron, 1981 , vol. 37, p. 1691 - 1696
Route2
- In-stock
  
  4224-70-8
- ~%
- In-stock
  
  67899-04-1
References
- Hardouin, Christophe; Kelso, Michael J.; Romero, F. Anthony; Rayl, Thomas J.; Leung, Donmienne; Hwang, Inkyu; Cravatt, Benjamin F.; Boger, Dale L. Journal of Medicinal Chemistry, 2007 , vol. 50, # 14 p. 3359 - 3368

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS06,GHS08
Signal Word : Danger	UN#: 2810
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H301-H311-H331-H341
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P361+P364-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 26.3
LogP 3.3235
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 5

Other Classifications

Building Blocks Skeleton Fatty chain compounds

Building Blocks Functional Group Boc

Building Blocks Functional Group Iodide

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Proteolysis Targeting Chimera Research Reagents

Biochemistry Pharmaceutical Development and Drug Discovery Research Proteolysis Targeting Chimera Research Reagents

Key Words

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tert-Butyl 6-iodohexanoate

CAS No. 67899-04-1

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