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| CAS No.: | 10284-63-6 |
|---|---|
| Name: | D-Pinitol |
| Molecular Structure: | |
|
|
|
| Formula: | C7H14O6 |
| Molecular Weight: | 194.185 |
| Synonyms: | Inositol,3-O-methyl-, D-chiro- (8CI);Pinitol, (+)- (6CI,7CI);(+)-Pinitol;3-O-Methyl-(+)-chiro-inositol;3-O-Methyl-D-chiro-inositol;D-(+)-Pinitol;D-3-O-Methyl-chiro-inositol;Inzitol;Matezit;Pinit;Pinite(inositol derivative);Pinitol B;Sennit;Sennitol; |
| EINECS: | 1312995-182-4 |
| Density: | 1.56 g/cm3 |
| Melting Point: | 179-185 °C |
| Boiling Point: | 317.2 °C at 760 mmHg |
| Flash Point: | 145.6 °C |
| Solubility: | Soluble in water. |
| Appearance: | white powder |
| Hazard Symbols: |
 C, F
|
| Risk Codes: | 11-34 |
| Safety: | 16-24/25-26-45-36/37/39 |
| PSA: | 110.38000 |
| LogP: | -3.18050 |
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(1R,2R,3R,4S,5R,6S)-2,3,6-trihydroxy-4,5-di-O-isopropylidene-1-O-methylcyclohexane
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetone for 0.5h; Ambient temperature; | 100% |
| With hydrogenchloride In water; acetone |
- 124647-09-2, 124751-79-7
(1L-1,2-di-O-benzoyl-4-O-methyl-chiro-inosityloxy)-(l)-menthoxyacetate
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With water; triethylamine In methanol for 68h; Ambient temperature; | 100% |
- 1044736-09-5
3,5-di-O-benzyl-D-pinitol
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In methanol | 100% |
- 1195550-95-8
(3aR,4S,5R,7aS)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxol-4-ol
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With osmium(VIII) oxide; 4-methylmorpholine N-oxide In tetrahydrofuran; water; acetone at 20℃; for 24h; Inert atmosphere; Reflux; | 84% |
- 186388-12-5
(1R,2S,3R,4S,5R,6S)-5,6-Bis-benzyloxy-3-methoxy-cyclohexane-1,2,4-triol
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In methanol for 24h; | 69% |
- 67-56-1
methanol
- 125164-85-4
(1R,2S,3R,4S,5R,6S)-3,4-Bis-(tert-butyl-dimethyl-silanyloxy)-7-oxa-bicyclo[4.1.0]heptane-2,5-diol
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In methanol | 60% |
- 87-89-8
D-myo-inositol
B
- 6090-97-7
(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
C
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| In water for 48h; Product distribution; biosynthesis with Simmondsia chinensis, various time; |
- 6090-97-7
(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol
A
- 87-89-8
D-myo-inositol
C
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| In water for 48h; Product distribution; biosynthesis with Simmondsia chinensis, various time; |
- 75589-40-1, 79391-03-0, 98168-33-3
1D-5-O-(α-D-galactopyranosyl)-4-O-methyl-chiro-inositol
A
- 59-23-4
D-Galactose
B
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| With α-D-galactosidase Product distribution; |
- 186382-59-2
1D-(1,2,3,4)-1,2-di-O-benzyl-4-O-methylcyclohex-5-ene-1,2,3,4-tetraol
- 10284-63-6
pinitol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: pyridine / CH2Cl2 / 0.5 h / 0 °C 2: aq. OsO4, Me3NO / acetone; 2-methyl-propan-2-ol / 48 h 3: 58 percent / benzene / 1 h / Ambient temperature 4: 91 percent / K2CO3 / methanol / 2 h / 60 °C 5: 69 percent / H2 / 10percent Pd/C / methanol / 24 h View Scheme |
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Specification
The D-Pinitol, with the CAS registry number 10284-63-6, has the IUPAC name of (1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol. For being a kind of white to off-white crystals, its product categories are including Miscellaneous Natural Products.
The physical properties of this chemical are as below: (1)ACD/LogP: -2.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 110.38; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 41.691 cm3; (15)Molar Volume: 123.812 cm3; (16)Polarizability: 16.528 ×10-24 cm3; (17)Surface Tension: 83.195 dyne/cm; (18)Density: 1.568 g/cm3; (19)Flash Point: 145.621 °C; (20)Enthalpy of Vaporization: 64.754 kJ/mol; (21)Boiling Point: 317.172 °C at 760 mmHg; (22)Exact Mass: 194.079038; (23)MonoIsotopic Mass: 194.079038; (24)Topological Polar Surface Area: 110; (25)Heavy Atom Count: 13; (26)Complexity: 158.
When you are dealing with this chemical, you should be much more cautious. For one thing, it is corrosive which may destroy living tissue on contact. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.
Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection and then avoid contacting with skin and eyes. And if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible) and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, while storing, keep the chemical away from sources of ignition - No smoking.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1C(C(C(C(C1O)O)O)O)O
(2)Isomeric SMILES: COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O
(3)InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,-,6+,7?/m0/s1
(4)InChIKey: DSCFFEYYQKSRSV-FEPQRWDDSA-N