CAS 56539-66-3 Methoxymethylbutanol (HCID 62118)

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Basic information

CAS: 56539-66-3
Standard SMILES: COC(C)(C)CCO
InChIKey: MFKRHJVUCZRDTF-UHFFFAOYSA-N
Molecular formula: C6H14O2
Average molar mass: 118.17 g/mol
Monoisotopic mass: 118.09937969

Names & identifiers

Preferred name: Methoxymethylbutanol
IUPAC: 3-methoxy-3-methylbutan-1-ol
English name: 3-Methyl-3-methoxybutanol
Molecular formula: C6H14O2
Molecular weight: 118.17

Names & synonyms

3-Methoxy-3-methylbutan-1-ol56539-66-33-Methoxy-3-methyl-1-butanol3-Methyl-3-methoxybutanol3-Methoxy-3-methylbutanolMETHOXYMETHYLBUTANOL1-Butanol, 3-methoxy-3-methyl-Solfit S 1103-methyl-3-methoxy-1-butanol3-Methxoy-3-methylbutan-1-olDTXSID8044389EINECS 260-252-4

Show more names

MMB3-methoxy-3-methyl-1-butano3-Methoxyisobutanol3-Methyl-3-methoxybuMethyl methoxy butanol

EC 260-252-4366754K2K13-methyl-3-(methyloxy)butan-1-ol3-Methyl-3-methoxy-1-hydroxybutaneDTXCID6024389MFKRHJVUCZRDTF-UHFFFAOYSA-RefChem:811820METHOXYMETHYLBUTANOL [INCI]

Database identifiers

CAS: 56539-66-3
PubChem CID: 62118
DTXSID: DTXSID8044389
ChEMBL: CHEMBL3188023
UNII: 366754K2K1
EC Number: 260-252-4
Nikkaji: J38.165I

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 59

Experimental & physicochemical properties

Physical DescriptionCBI; Liquid

Kovats Retention Index1434

Physicochemical properties

Melting point: -50 °C · -50 °C
Boiling point: 173 · 173-175 °C(lit.)
Density: 0.926 g/mL · 0.926 g/mL at 20 °C(lit.)
vapor pressure: 47 Pa · 47Pa at 20℃
refractive index: 20 · n20/D 1.428(lit.)
Flash point: 160 °F · 160 °F
storage temp.: Store at room temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Liquid
pka: 15.19 · 15.19±0.10(Predicted)
color: Clear colorless
Odor: Practically odourless

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for < 0.1% (2 of 2016) of reports.

Warning

H319 (99.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 2016 reports by companies from 7 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 2 of 2016 reports by companies.；There are 6 notifications provided by 2014 of 2016 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 4 items

Chemical: 1-Butanol, 3-methoxy-3-methyl-

1-Butanol, 3-methoxy-3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 3-methoxy-3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10042

1-Butanol, 3-methoxy-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1-Butanol, 3-methoxy-3-methyl-: Human health tier I assessment；IMAP assessments - 1-Butanol, 3-methoxy-3-methyl-: Environment tier I assessment

EPA Safer ChemicalChemical: 3-Methyl-3-methoxybutanol； Green half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status.

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 1,000,000 - <2,500,000 lb；2022: 1,000,000 - <2,500,000 lb；2021: 1,000,000 - <2,500,000 lb；2020: 700,000 - <850,000 lb

Consumer UsesFragrance；Not Known or Reasonably Ascertainable；Solvent

Industry UsesAbrasives；Fragrance；Cleaning agent；Not Known or Reasonably Ascertainable

Household ProductsInformation on 4 consumer products that contain Methoxymethylbutanol in the following categories is provided:；• Inside the Home

Use Classification · 4 items

EPA Safer Chemical Functional Use Classes -> Solvents

Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern

Fragrance Ingredients

Cosmetics -> Solvent

General Manufacturing Information · 2 items

Electrical Equipment, Appliance, and Component Manufacturing；Miscellaneous Manufacturing；Not Known or Reasonably Ascertainable；All Other Chemical Product and Preparation Manufacturing

1-Butanol, 3-methoxy-3-methyl-: ACTIVE

Applications · 3 items

Uses3-Methoxy-3-methyl-1-butanol is a solvent that compares favorably with its isomer ethylene glycol monobutyl ether. It is employed as raw material for the production of industrial detergents. It is also used as solvent for paints, inks, and fragrances.

Uses3-Methoxy-3-methyl-1-butanol may be employed as raw material for the production of industrial detergents.

General Description3-Methoxy-3-methyl-1-butanol is widely used as solvent for paints, inks, and fragrances. Kinetics of the reaction of 3-methoxy-3-methyl-1-butanol with OH radicals using a relative rate method has been reported. It has been identified as oxidation products of dyes such as methyl yellow, methyl red and methyl orange.