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Cas Database |
| Name |
6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)- |
EINECS | N/A |
| CAS No. | 39690-06-7 | Density | 1.14 g/cm3 |
| PSA | 66.76000 | LogP | 4.80050 |
| Solubility | Soluble in ethanol | Melting Point |
N/A |
| Formula | C21H28O4 | Boiling Point | 459.2 °C at 760 mmHg |
| Molecular Weight | 344.451 | Flash Point | 154.8 °C |
| Transport Information | N/A | Appearance | vacuum-dried powder |
| Safety | 7-16-24-33-36/37-45 | Risk Codes | 23/24/25-36/38-39/23/24/25 |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR-trans)-;(-)-9-Nor-9-carboxy-D8-tetrahydrocannabinol;11-Nor-δ8-tetrahydrocannabinol-8-carboxylic acid;9-Carboxy-11-nor-δ8-tetrahydrocannabinol;δ1(6)-Tetrahydrocannabinol-7-oicacid;δ6-Tetrahydrocannabinol-7-oicacid;δ8-THC-11-oic acid; |
Article Data | 3 |
6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)- Synthetic route
- 124-38-9
carbon dioxide
- 949595-94-2
C35H52N2O4S
B
- 39690-06-7
D8-THC-11-oic acid
C
- 36557-05-8, 56354-06-4, 64280-14-4, 104874-50-2, 114028-39-6, 122797-75-5
11-nor-9-carboxt-Δ-9-tetrahydrocannabinol
D
- 52171-84-3
9-Nor-D8-tetrahydrocannabinol
| Conditions | Yield |
|---|---|
| Stage #1: C35H52N2O4S With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In hexane at -78 - 0℃; for 1.5h; Shapiro reaction; Stage #2: carbon dioxide In hexane at 0℃; for 0.166667h; Further stages.; | A n/a B n/a C 183 mg D n/a |
- 51263-84-4
11-nor-Δ8-tetrahydrocannabinol-9-carboxylic acid methyl ester
- 39690-06-7
D8-THC-11-oic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; water |
6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)- Specification
The 6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)-, with the CAS registry number 39690-06-7, is also known as δ(6)-Tetrahydrocannabinol-7-oic acid. This chemical's molecular formula is C21H28O4 and molecular weight is 344.44. What's more, its systematic name is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene-9-carboxylic acid. Its storage temperature is -20 °C.
Physical properties of 6H-Dibenzo[b,d]pyran-9-carboxylicacid, 6a,7,10,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, (6aR,10aR)- are: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.24; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 3595.41; (6)ACD/BCF (pH 7.4): 57.1; (7)ACD/KOC (pH 5.5): 7128.26; (8)ACD/KOC (pH 7.4): 113.21; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 96.88 cm3; (15)Molar Volume: 301.9 cm3; (16)Polarizability: 38.41×10-24 cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 154.8 °C; (20)Enthalpy of Vaporization: 75.83 kJ/mol; (21)Boiling Point: 459.2 °C at 760 mmHg; (22)Vapour Pressure: 3.15E-09 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. Also it is irritating to eyes and skin. When using it, you should keep container tightly closed and keep away from sources of ignition - No smoking, and you wear suitable protective clothing and gloves. What's more, you should avoid contact with skin. And take precautionary measures against static discharges. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)/C3=C/C[C@@H]1[C@H](c2c(OC1(C)C)cc(cc2O)CCCCC)C3
(2)InChI: InChI=1/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h8,10-11,15-16,22H,4-7,9,12H2,1-3H3,(H,23,24)/t15-,16-/m1/s1
(3)InChIKey: OGXXAQFMAFTSRU-HZPDHXFCBT
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