2-Methylhexanoyl-CoA
Also known as alpha-methylcaproyl-CoA, 2-methylcaproyl-CoA, 2-methylcaproyl-Coenzyme A
Key facts
What buyers check first
- CAS number
- 149474-96-4
- Formula
- C28H48N7O17P3S
- Molar mass
- 879.71 g/mol
- HS code
- 293499
- Category
- Nucleosides and nucleotides
What is 2-Methylhexanoyl-CoA?
Plain description, key identifiers and synonyms
2-methylhexanoyl-CoA is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexanoic acid. It is a methyl-branched fatty acyl-CoA and a medium-chain fatty acyl-CoA. It is a conjugate acid of a 2-methylhexanoyl-CoA(4-).
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylhexanethioate
- CAS number
- 149474-96-4
- Molecular formula
- C28H48N7O17P3S
- InChIKey
- QZBBWKARTWOCMU-CRVKRRNDSA-N
- InChI
- InChI=1S/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t16?,17-,20-,21-,22+,26-/m1/s1
- Canonical SMILES
- CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
- Isomeric SMILES
- CCCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
Synonyms
- alpha-methylcaproyl-CoA
- 2-methylcaproyl-CoA
- 2-methylcaproyl-Coenzyme A
- 2-Methylhexanoyl-CoEnzyme A
- alpha-methylcaproyl-Coenzyme A
- 2-Methylhexanoyl-CoA, (Acyl-CoA), [M+H]+,
- 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylhexanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
Physical and chemical properties
Measured values and descriptors computed from the structure
Physical and chemical properties
Measured values, check the supplier specification for your grade
No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.
Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.
Computed descriptors
Calculated from the structure, useful for screening and formulation
| Molecular weight | 879.71 g/molcalc.Computed value |
|---|---|
| Exact mass | 879.204 Dacalc.Computed value |
| LogP (octanol/water) | 0.49calc.Computed value |
| Topological polar surface area | 363.6 Ųcalc.Computed value |
| Hydrogen bond donors | 9calc.Computed value |
| Hydrogen bond acceptors | 18calc.Computed value |
| Rotatable bonds | 23calc.Computed value |
| Heavy atoms | 56calc.Computed value |
| Rings | 3calc.Computed value |
| Aromatic rings | 2calc.Computed value |
| Fraction sp3 carbons | 0.71calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 8calc.Computed value |
| Lipinski rule of five | Fails (3 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
Safety and hazards
GHS classification summary, not a safety data sheet
No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.
GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.
2-Methylhexanoyl-CoA suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
Post one free request and suppliers who make or trade 2-Methylhexanoyl-CoA can send you quotes. Your contact details stay private until you accept a quote.
2-Methylhexanoyl-CoA price
Indicative price range per kg from live supplier offers
Suppliers quote this chemical on request. Send one free request and compare quotes side by side.
Uses and applications
What the substance is used for, by industry and function
Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.
Regulatory status
Inventories, regulations and trade controls that list this substance
No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.
HS code and trade data
Customs classification and reported world trade statistics
Global trade
World import and export statistics for the HS code 2-Methylhexanoyl-CoA is traded under.
Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934
- United States24.5%
- Germany23.1%
- Japan4.5%
The HS code shown for 2-Methylhexanoyl-CoA is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
Same formula isomers
Different compounds that share this molecular formula
Frequently asked questions
Quick answers about 2-Methylhexanoyl-CoA, based on the data on this page
What is 2-Methylhexanoyl-CoA?
What is the CAS number of 2-Methylhexanoyl-CoA?
What is the molecular formula and weight of 2-Methylhexanoyl-CoA?
Is 2-Methylhexanoyl-CoA hazardous?
What is the HS code of 2-Methylhexanoyl-CoA?
Where can I buy 2-Methylhexanoyl-CoA?
What is the price of 2-Methylhexanoyl-CoA?
Guides for buyers
Practical guides that help when you source, ship or handle 2-Methylhexanoyl-CoA
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
Get quotes for 2-Methylhexanoyl-CoA
Embed this structure on your websiteShow code
Paste this code into your page to show the 2D structure of 2-Methylhexanoyl-CoA with a 3D view, its CAS number and a link back to this page. Free to use with the link kept.
<iframe src="https://www.compoundlist.com/embed/structure/2-methylhexanoyl-coa-149474-96-4" title="2-Methylhexanoyl-CoA structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>Explore more in Nucleosides and nucleotides or HS code 293499