DL-erythro-Aleuritic acid
Basic information
- CAS
533-87-9- Standard SMILES
O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO- InChIKey
MEHUJCGAYMDLEL-CABCVRRESA-N- Molecular formula
- C16H32O5
- Average molar mass
- 304.42 g/mol
- Monoisotopic mass
- 304.22497412
Overview
Aleuritic Acid is a long-chain fatty acid.
Names & identifiers
- Preferred name
- DL-erythro-Aleuritic acid
- IUPAC
- (9R,10S)-9,10,16-trihydroxyhexadecanoic acid
- English name
- Aleuritic acid
- Molecular formula
- C16H32O5
- Molecular weight
- 304.42
Names & synonyms
DL-erythro-Aleuritic acidHexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid442LQ2K03ANSC-7668ALEURITIC ACID, ERYTHRO-DL-ERYTHRO-ALEURITIC ACID [MI]Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(+-)-alphaAleuritic acidRefChem:589942Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)-DLerythro9,10,16Trihydroxyhexadecanoic acid
Show more names
ALEURETIC ACIDERYTHRO-9,10,16-TRIHYDROXYPALMITIC ACIDα-Aleuritic Acida-Aleuritic AcidALEURITIC ACID(RG)Aleuritic Acid >alpha-aleuriticacidaleuriticacid,tech.
Hexadecanoic acid, 9,10,16trihydroxy, erythro, DLHexadecanoic acid, 9,10,16trihydroxy, (theta,S)(+/)Aleuritic acid(9R,10S)-9,10,16-trihydroxyhexadecanoic acidalpha-Aleuritic acidALEURITICACIDNSC 7668MFCD00135596
Database identifiers
- CAS
533-87-9- PubChem CID
- 222178
- ChEMBL
CHEMBL4297023- ChEBI
CHEBI:195582- UNII
- 442LQ2K03A
- Nikkaji
- J415.372C
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 15
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
Chemical ClassesBiological Agents -> Other Biomolecules
CosmeticsSkin conditioning
Physical DescriptionSolid; [Merck Index] White odorless powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 100 · 100-101 °C(lit.)
- Boiling point
- 365.24 °C · 365.24°C (rough estimate)
- Density
- 1.085 · 1.085
- refractive index
- 1.62 · 1.6200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly, Heated), DMSO (Slightly), Ethyl Acetate (Slightly, Heated）
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to beige
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)-
Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryIntravenous LD50 (mouse) = 178 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Shellac.
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- ML9850000
- hs_code
- 29181998
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Uses & manufacturing
UsesComponent acid in shellac that naturally occurs as mixture of the theo-isomers; Used as a starting material for fragrance compounds and in skin care formulations; [Merck Index]
Use ClassificationCosmetics -> Skin conditioning
General Manufacturing InformationHexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-: ACTIVE
Applications
Usesα-Aleuritic acid is a major ingredient of shellac and is also a starting reagent in the manufacture of perfumes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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