2-Heptanol, 6-methyl-

HCID 96476

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Basic information

CAS: 4730-22-7
Standard SMILES: CC(C)CCCC(C)O
InChIKey: FCOUHTHQYOMLJT-UHFFFAOYSA-N
Molecular formula: C8H18O
Average molar mass: 130.23 g/mol
Monoisotopic mass: 130.1357652

Overview

6-methyl-2-heptanol has been reported in Eucalyptus globulus, Eucalyptus perriniana, and Eucalyptus polyanthemos with data available.

Names & identifiers

Preferred name: 2-Heptanol, 6-methyl-
IUPAC: 6-methylheptan-2-ol
English name: 6-Methyl-2-heptanol
Molecular formula: C8H18O
Molecular weight: 130.23

Names & synonyms

6-Methyl-2-heptanol2-Heptanol, 6-methyl-RefChem:4728214730-22-76-Methylheptan-2-ol2-Methylheptan-6-olMFCD00004562NSC75858NSC 75858NSC-75858(+/-)-6-Methyl-2-heptanol; 1,5-Dimethyl-1-hexanol; 2-Hydroxy-6-methylheptane; 2-Methylheptan-6-ol; NSC 75858EINECS 225-232-1

Show more names

6-methyl-2-heptano2-METHYL-6-HEPTANOLTIMTEC-BB SBB008539(±)-6-methyl-heptan-2-ol

6-methyl-heptan-2-olAI3-25069SCHEMBL196610SCHEMBL4241506-Methyl-2-heptanol, 99%SCHEMBL1190548SCHEMBL11711042SCHEMBL23529562

Database identifiers

CAS: 4730-22-7
PubChem CID: 96476
DTXSID: DTXSID60871096
EC Number: 225-232-1
Nikkaji: J110.659G

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 59.6

Physicochemical properties

Melting point: -105 °C · -105°C
Boiling point: 171 · 171-172 °C (lit.)
Density: 0.803 g/mL · 0.803 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.424(lit.)
Flash point: 153 °F · 153 °F
storage temp.: Refrigerator
solubility: Chloroform, Methanol (Slightly)
pka: 15.27 · 15.27±0.20(Predicted)
form: Oil
color: Colourless
Henry's Law Constant: 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
Dielectric constant: 6.2 · 6.2000000000000002
InChI: 1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3
InChIKey: FCOUHTHQYOMLJT-UHFFFAOYSA-N
SMILES: CC(C)CCCC(C)O
LogP: 2.565 · 2.565 (est)
CAS DataBase Reference: 4730 · 4730-22-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 501 · P501-P210-P280-P370+P378-P403+P235
WGK Germany: 3 · 3
HS Code: 2905.16 · 2905.16.0050
Storage Class: 10 · 10 - Combustible liquids

Safety & regulation

Hazard information

Regulatory InformationChemical: 2-Heptanol, 6-methyl-

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Safety data

wgk: 3
hs_code: 2905.16.0050
Signal word: Warning
Symbol(GHS): GHS05
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P501-P210-P280-P370+P378-P403+P235

Chemistry & industry

Applications

Uses6-Methyl-2-heptanol is an intermediate used to prepare tri- and tetrasubstituted imidazoles as highly potent and specific ATP-mimetic inhibitors of p38 MAP kinase.