18-Methoxy-18-oxooctadecanoic acid
Basic information
- CAS
72849-35-5- Standard SMILES
COC(=O)CCCCCCCCCCCCCCCCC(=O)O- InChIKey
RHRXFESGFLYUHB-UHFFFAOYSA-N- Molecular formula
- C19H36O4
- Average molar mass
- 328.5 g/mol
- Monoisotopic mass
- 328.26135963
Names & identifiers
- Preferred name
- 18-Methoxy-18-oxooctadecanoic acid
- IUPAC
- 18-methoxy-18-oxooctadecanoic acid
- English name
- 18-Methoxy-18-oxooctadecanoic acid
- Molecular formula
- C19H36O4
- Molecular weight
- 328.49
Names & synonyms
18-methoxy-18-oxooctadecanoic acid72849-35-5MFCD00673469Octadecanedioic acid, monomethyl esterOctadecanedioic acid, 1-methyl esterNSC269960SCHEMBL3503109DTXSID50313394XCA84935octadecane-dioic acid monomethylesterNSC-269960BP-28790
Show more names
18-methoxy-18-oxooctadecaOctadecanedioic acid mono-metyl ester1,18-octadecanedioic acid monomethyl ester
DS-20154N13226Octadecanedioic acid,1-methyl ester18-methoxy-18-oxooctad18-methoxy-18-oxooctadecanoicacidOctadecanedioic acid monomethyl ester18-methoxy-18-oxo-octadecanoic acidAKOS032947143
Database identifiers
- CAS
72849-35-5- PubChem CID
- 320844
- DTXSID
DTXSID50313394- Nikkaji
- J1.412.810G
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 18
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Melting point
- 72 · 72-74 °C
- Boiling point
- 439.8 · 439.8±18.0 °C(Predicted)
- Density
- 0.965 · 0.965±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- pka
- 4.78 · 4.78±0.10(Predicted)
- InChI
- InChI=1S/C19H36O4/c1-23-19(22)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-17H2,1H3,(H,20,21)
- InChIKey
- RHRXFESGFLYUHB-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CCCCCCCCCCCCCCCCC(O)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses18-Methoxy-18-oxooctadecanoic acid is a long alkane linker with a terminal carboxylic acid group. The terminal carboxylic acid group can react with primary amine groups in the presence of activators (e.g. HATU) to form a stable amide bond.
Upstream & downstream products
Upstream raw materials
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