2-Methylhexan-2-ol

HCID 12240

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Basic information

CAS: 28929-86-4
Standard SMILES: CCCCC(C)(C)O
InChIKey: KRIMXCDMVRMCTC-UHFFFAOYSA-N
Molecular formula: C7H16O
Average molar mass: 116.2 g/mol
Monoisotopic mass: 116.12011513

Names & identifiers

Preferred name: 2-Methylhexan-2-ol
IUPAC: 2-methylhexan-2-ol
English name: 2-Methyl-2-hexanol
Molecular formula: C7H16O
Molecular weight: 116.2

Names & synonyms

2-METHYL-2-HEXANOL2-Methylhexan-2-ol625-23-0ButyldimethylcarbinolEINECS 210-881-5NSC 21977DTXSID30870713KRIMXCDMVRMCTC-UHFFFAOYSA-2Methylhexan2olnButyl dimethyl carbinolRefChem:4760622Hexanol, 2methyl (8CI)

Show more names

2-methyl-2-hexanoIMethyl-2 hexanol-22-HEXANOL,2-METHYL-2-Methyl-2-hexanol>2-Methyl-2-hexanol,97%2-Methyl-2-hexanol 97%1,1-DIMETHYL-1-PENTANOL

2-Hexanol, 2-methyl-(8CI)DTXCID408184092Hexanol, 2methyl (8CI)(9CI)2-Hexanol, 2-methyl-(8CI)(9CI)210-881-5InChI=1/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H32-Hexanol, 2-methyl-MFCD00004486

Database identifiers

CAS: 28929-86-4、625-23-0
PubChem CID: 12240
DTXSID: DTXSID30870713
UNII: F7VY9G4LKD
EC Number: 210-881-5
Nikkaji: J500B

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 57.4

Experimental & physicochemical properties

SolventsSolvents -> Alcohols (<C12)

SpringerMaterials PropertiesBoiling point

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: -30.45 °C · -30.45°C (estimate)
Boiling point: 141 · 141-142 °C (lit.)
Density: 0.812 g/mL · 0.812 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.417(lit.)
Flash point: 105 °F · 105 °F
storage temp.: Flammables area
pka: 15.38 · 15.38±0.29(Predicted)
form: clear liquid
color: Colorless to Light yellow
Water Solubility: 9.61 g/L · 9.61g/L(25 ºC)
Henry's Law Constant: 9.1 · 9.1×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
InChIKey: KRIMXCDMVRMCTC-UHFFFAOYSA-N
SMILES: CCCCC(C)(C)O
LogP: 2.113 · 2.113 (est)
CAS DataBase Reference: 625 · 625-23-0(CAS DataBase Reference)
FDA UNII: 7 VY9G4LKD · F7VY9G4LKD
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241-P242-P243
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 1987 · UN 1987 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2905190098 · 2905190098
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryMay cause irritation; Targets the CNS; [Alfa Aesar MSDS] See 2-Methyl-3-hexanol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 2905190098
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241-P242-P243

Chemistry & industry

Uses & manufacturing

UsesPainting (Solvents) [Category: Paint]

Applications

Uses2-Methyl-2-hexanol was used in the preparation of esterified phenol. It is used to study the effect of organic solvent on the equillibrium of lipase-catalyzed esterification of glycerol and decanoic acid.