9,10,16-Trihydroxyhexadecanoic acid
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Basic information
- CAS
533-87-9- Standard SMILES
O=C(O)CCCCCCCC(O)C(O)CCCCCCO- InChIKey
MEHUJCGAYMDLEL-UHFFFAOYSA-N- Molecular formula
- C16H32O5
- Average molar mass
- 304.42 g/mol
- Monoisotopic mass
- 304.22497412
Overview
Aleuretic Acid is a long-chain fatty acid.
Names & identifiers
- Preferred name
- 9,10,16-Trihydroxyhexadecanoic acid
- IUPAC
- 9,10,16-trihydroxyhexadecanoic acid
- English name
- ALEURITIC ACID
- Molecular formula
- C16H32O5
- Molecular weight
- 304.42
Names & synonyms
9,10,16-Trihydroxyhexadecanoic acidDTXSID9086213918951-77-4RefChem:107439DTXCID80810947533-87-9Aleuritic acid6949-98-0ALEURETIC ACIDbeta-Aleuritic acidHEXADECANOIC ACID, 9,10,16-TRIHYDROXY-.alpha.-Aleuritic acid
Show more names
aleuritolic acidNsc25150
9,10,16-trihydroxy palmitic acids51269,10,16-trihydroxy-hexadecanoic acid(+/-)-erythro-Aleuritic acid;alpha-Aleuritic acidC16H32O5Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+/-.)-NSC-25150(.+/-.)-Aleuritic acid
Database identifiers
- CAS
533-87-9、6949-98-0- PubChem CID
- 10790
- DTXSID
DTXSID90862139- ChEBI
CHEBI:177476- EC Number
- 208-578-8
- Nikkaji
- J21.879K
Properties
Computed structural propertiesFilling in
- 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
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
CosmeticsSkin conditioning
Physical DescriptionSolid; [Merck Index] White odorless powder; [Alfa Aesar MSDS]
Collision Cross Section175.9 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- FDA UNII
- 4 ZK9T6U1F5 · 4ZK9T6U1F5
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*)-(.+-.)-
Chemical: Hexadecanoic acid, 9,10,16-trihydroxy-
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.
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
Uses9,10,16-Trihydroxyhexadecanoic acid is an ester product.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: Aleuretic Acid is a long-chain fatty acid.
Related reactions
3 records
Compound notes
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