5-METHYL-2-HEPTANOL

: Iupac Name：5-methylheptan-2-ol; CAS No.: 54630-50-1; Molecular Weight：130.231; Modify Date.: 2022-11-25 12:25

1. Names and Identifiers

: 1.1 Name; 5-METHYL-2-HEPTANOL; 1.2 Synonyms; "2-HEPTANOL, 5-METHYL-" [54630-50-1] 2-Heptanol, 5-methyl- 5-methyl-heptan-2-ol 5-methylheptan-2-ol heptan-2-ol, 5-methyl- MFCD00060896

2. Properties

3. Safety and Handling

4. MSDS

Flammable liquids, Category 3

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H226 Flammable liquid and vapour
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish.
Storage	P403+P235 Store in a well-ventilated place. Keep cool.
Disposal	P501 Dispose of contents/container to ...

none

5. NMR Spectrum

6. Computational chemical data

Molecular Weight: 130.231g/mol
Molecular Formula: C₈H₁₈O
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 130.135765193
Monoisotopic Mass: 130.135765193
Complexity: 61.6
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 9
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==