-
Name
1,2,3-Heptanetriol
- EINECS
- CAS No. 103404-57-5
- Density 1.078g/cm3
- Solubility
-
Melting Point
52-55 °C(lit.)
- Formula C7H16 O3
- Boiling Point 306.8°C at 760mmHg
- Molecular Weight 148.202
- Flash Point 151.2°C
- Transport Information
- Appearance
- Safety 22-24/25
- Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 1,2,3-HEPTANETRIOL;1,2,3-HEPTANETRIOL, HIGH MELTING ISOMER;1,2,3-HEPTANETRIOL ISOMER H;1,2,3-HEPTANETRIOL ISOMER T;BUTYLGLYCEROL;1,2,3-Heptanetriol Isomer H 0.5 M Solution;1,2,3-Heptanetriol Isomer T 1 M Solution;1,2,3-HEPTANETRIOL, HIGH MELTING ISOMER 98+%
- PSA
- LogP
1,2,3-Heptanetriol Specification
The 1,2,3-Heptanetriol, with CAS registry number 103404-57-5, has the systematic name of heptane-1,2,3-triol. This chemical is a kind of white crystalline powder or chunks. And this chemical should be stored at the temperature of 2-8°C. And the chemical formula of this chemical is C7H16O3.
Physical properties of 1,2,3-Heptanetriol: (1)ACD/LogP: -0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14.81; (8)ACD/KOC (pH 7.4): 14.81; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 39 cm3; (15)Molar Volume: 137.3 cm3; (16)Polarizability: 15.46×10-24cm3; (17)Surface Tension: 44.9 dyne/cm; (18)Density: 1.078 g/cm3; (19)Flash Point: 151.2 °C; (20)Enthalpy of Vaporization: 63.48 kJ/mol; (21)Boiling Point: 306.8 °C at 760 mmHg; (22)Vapour Pressure: 6.98E-05 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The 1,2,3-Heptanetriol irritates to eyes, respiratory system and skin. When use it, do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(CCCC)C(O)CO
(2)InChI: InChI=1/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
(3)InChIKey: HXYCHJFUBNTKQR-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
(5)Std. InChIKey: HXYCHJFUBNTKQR-UHFFFAOYSA-N
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