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| CAS No.: | 141-31-1 |
|---|---|
| Name: | 2-Hydroxyhexanedial |
| Molecular Structure: | |
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| Formula: | C6H10O3 |
| Molecular Weight: | 130.144 |
| Synonyms: | 2-Hydroxyadipaldehyde;2-Hydroxyadipic dialdehyde;2-Hydroxyhexanedial;NSC 11064;α-Hydroxyadipaldehyde; |
| EINECS: | 205-479-1 |
| Density: | 1.084 g/cm3 |
| Melting Point: | -3.4°C |
| Boiling Point: | 230.682 °C at 760 mmHg |
| Flash Point: | 107.588 °C |
| PSA: | 54.37000 |
| LogP: | -0.08460 |
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- Total:38 Page 1 of 1 1
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Specification
The 2-Hydroxyhexanedial, with the CAS registry number 141-31-1 and EINECS registry number 205-479-1, is also called 2-Hydroxyadipaldehyde. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H10O3.
The physical properties of 2-Hydroxyhexanedial are as followings: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.71; (4)ACD/LogD (pH 7.4): -0.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.78; (8)ACD/KOC (pH 7.4): 9.78; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 31.71 cm3; (15)Molar Volume: 120 cm3; (16)Polarizability: 12.57×10-24cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.083 g/cm3; (19)Flash Point: 107.6 °C; (20)Enthalpy of Vaporization: 54.33 kJ/mol; (21)Boiling Point: 230.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0123 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=CC(O)CCCC=O
(2)InChI: InChI=1/C6H10O3/c7-4-2-1-3-6(9)5-8/h4-6,9H,1-3H2
(3)InChIKey: WWMIMRADNBGDHP-UHFFFAOYAG
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LCLo | inhalation | 1500ppm/14H (1500ppm) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961. | |
| mouse | LD50 | oral | 6gm/kg (6000mg/kg) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961. | |
| rabbit | LD50 | skin | > 20mL/kg (20mL/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. | |
| rat | LCLo | inhalation | 3000ppm/4H (3000ppm) | Shell Chemical Company. Unpublished Report. Vol. -, Pg. 5, 1961. | |
| rat | LD50 | oral | 17gm/kg (17000mg/kg) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954. |