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Molecule
Aleuritic Acid
CAS: 533-87-9 · C16H32O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 533-87-9
- Molecular Formula
- C16H32O5
- Molecular Mass
- 304.43 g/mol
Identifiers
CAS Registry Number
533-87-9
SMILES
O=C(O)CCCCCCC[C@H](O)[C@H](O)CCCCCCO
InChI Key
MEHUJCGAYMDLEL-PVRQQBJHNA-N
InChI
InChI=1/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/s2
Names and Synonyms
- Aleuritic Acid Synonym
- Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel- Synonym
- Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(±)- Synonym
- rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid Synonym
- (±)-erythro-Aleuritic acid Synonym
- DL-erythro-Aleuritic acid Synonym
- α-Aleuritic acid Synonym
- erythro-Aleuritic acid Synonym
- NSC 7668 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.43 g/mol | CAS Common Chemistry |
| 304.4270000000001 g/mol | RDKit | |
| 304.427 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aleuritic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCC(O)C(O)CCCCCCO | CAS Common Chemistry |
| InChI | InChI=1/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEHUJCGAYMDLEL-PVRQQBJHNA-N | CAS Common Chemistry |
| Melting Point | 100.5 °C | CAS Common Chemistry |
| Name | rel-(9R,10S)-9,10,16-Trihydroxyhexadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 2.466300000000001 | RDKit |
| 2.4663 | RDKit | |
| Molar Refractivity | 82.13920000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 304.22497412399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 304.43 g/mol. Edit any field — others recompute live.
