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Molecule
Crocetin
CAS: 27876-94-4 · C20H24O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27876-94-4
- Molecular Formula
- C20H24O4
- Molecular Mass
- 328.41 g/mol
Identifiers
CAS Registry Number
27876-94-4
SMILES
CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O
InChI Key
PANKHBYNKQNAHN-MQQNZMFNSA-N
InChI
InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
Names and Synonyms
- Crocetin Common Name
- 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E)- Synonym
- 2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)- Synonym
- 8,8′-Diapo-ψ,ψ-carotenedioic acid Synonym
- Crocetin Synonym
- (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid Synonym
- α-Crocetin Synonym
- Crocetin (stable) Synonym
- trans-Crocetin Synonym
- Stable crocetin Synonym
- NSC 407300 Synonym
- Transcrocetin Synonym
- Apocarotenic acid Synonym
- Crobit P Synonym
- LEAF-4L6715 Synonym
- LEAF 4L 6715 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.41 g/mol | CAS Common Chemistry |
| 328.40800000000013 g/mol | RDKit | |
| 328.408 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Crocetin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)O)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ | CAS Common Chemistry |
| InChI Key | InChIKey=PANKHBYNKQNAHN-MQQNZMFNSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | Crocetin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 4.6094000000000035 | RDKit |
| 4.6094 | RDKit | |
| Molar Refractivity | 97.71960000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 328.16745924799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
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MW = 328.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H24O4.
