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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
Names and Synonyms:
Crocetin
2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (2E,4E,6E,8E,10E,12E,14E)-
2,4,6,8,10,12,14-Hexadecaheptaenedioic acid, 2,6,11,15-tetramethyl-, (all-E)-
8,8′-Diapo-ψ,ψ-carotenedioic acid
Crocetin
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid
α-Crocetin
Crocetin (stable)
trans-Crocetin
Stable crocetin
NSC 407300
Transcrocetin
Apocarotenic acid
Crobit P
LEAF-4L6715
LEAF 4L 6715
Identifiers:
SMILES:
CC(/C=C/C=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(/C)C(=O)O
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+
Key Properties
Melting Point
286 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.41 g/mol | CAS Common Chemistry |
| 328.40800000000013 g/mol | RDKit | |
| 328.16745924799994 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 |
| Molar Refractivity | 97.71960000000004 | RDKit |
