-
Name
3-methylheptan-1-al
- EINECS 248-568-0
- CAS No. 27608-03-3
- Article Data28
- CAS DataBase
- Density 0.809 g/cm3
- Solubility
- Melting Point 13.5°C (estimate)
- Formula C8H16O
- Boiling Point 163 °C at 760 mmHg
- Molecular Weight 128.214
- Flash Point 46.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Methylheptanal;
- PSA 17.07000
- LogP 2.40170
Heptanal, 3-methyl- Specification
The Heptanal, 3-methyl-, with the CAS registry number 27608-03-3, is also known as 3-Methylheptanal. Its EINECS registry number is 248-568-0. This chemical's molecular formula is C8H16O and molecular weight is 128.21204. Its IUPAC name is called 3-methylheptanal.
Physical properties of Heptanal, 3-methyl-: (1)ACD/LogP: 2.85; (2)ACD/LogD (pH 5.5): 2.85; (3)ACD/LogD (pH 7.4): 2.85; (4)ACD/BCF (pH 5.5): 85.95; (5)ACD/BCF (pH 7.4): 85.95; (6)ACD/KOC (pH 5.5): 843.58; (7)ACD/KOC (pH 7.4): 843.58; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 5; (10)Index of Refraction: 1.41; (11)Molar Refractivity: 39.25 cm3; (12)Molar Volume: 158.2 cm3; (13)Surface Tension: 25.7 dyne/cm; (14)Density: 0.809 g/cm3; (15)Flash Point: 46.2 °C; (16)Enthalpy of Vaporization: 39.96 kJ/mol; (17)Boiling Point: 163 °C at 760 mmHg; (18)Vapour Pressure: 2.11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCC(C)CC=O
(2)InChI: InChI=1S/C8H16O/c1-3-4-5-8(2)6-7-9/h7-8H,3-6H2,1-2H3
(3)InChIKey: KKFRYFDYAVLCHJ-UHFFFAOYSA-N
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