14-Carboxytetradecyl 15-hydroxypentadecanoate
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Basic information
- CAS
78651-85-1- Standard SMILES
O=C(O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCO- InChIKey
WCQMLLWIWAAQRG-UHFFFAOYSA-N- Molecular formula
- C30H58O5
- Average molar mass
- 498.8 g/mol
- Monoisotopic mass
- 498.42842495
Names & identifiers
- Preferred name
- 14-Carboxytetradecyl 15-hydroxypentadecanoate
- IUPAC
- 15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
- English name
- 14-CARBOXYTETRADECYL 15-HYDROXYPENTADEC&
- Molecular formula
- C30H58O5
- Molecular weight
- 498.78
Names & synonyms
78651-85-114-Carboxytetradecyl 15-hydroxypentadecanoate15-(15-hydroxypentadecanoyloxy)pentadecanoic Acid15-((15-Hydroxypentadecanoyl)oxy)pentadecanoic acid15-[(15-HYDROXYPENTADECANOYL)OXY]PENTADECANOIC ACIDstarbld0023377DTXSID90409785AKOS01591337014-Carboxytetradecyl 15-hydroxypentadecanoate, 97%1-CARBOXYTETRADECYL 15-HYDROXYTETRADECA&14-CARBOXYTETRADECYL 15-HYDROXYPENTADEC&Pentadecanoic acid, 15-hydroxy-, 14-carboxytetradecyl ester
Database identifiers
- CAS
78651-85-1- PubChem CID
- 5204801
- DTXSID
DTXSID90409785
Properties
Computed structural propertiesFilling in
- XLogP
- 10.8
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 30
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 452
Physicochemical properties
- Boiling point
- 605.7 · 605.7±20.0 °C(Predicted)
- Density
- 0.96 · 0.960±0.06 g/cm3(Predicted)
- pka
- 4.78 · 4.78±0.10(Predicted)
- InChI
- 1S/C30H58O5/c31-27-23-19-15-11-7-3-1-6-10-14-18-22-26-30(34)35-28-24-20-16-12-8-4-2-5-9-13-17-21-25-29(32)33/h31H,1-28H2,(H,32,33)
- InChIKey
- WCQMLLWIWAAQRG-UHFFFAOYSA-N
- SMILES
- OCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(O)=O
- UNSPSC Code
- 12352100 · 12352100
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- WGK Germany
- 3 · 3
- Storage Class
- 13 · 13 - Non Combustible Solids
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Storage Class
- 13 - Non Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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