3-Methoxy-1-butanol (HCID 17291)

Overview

3-methoxy-1-butanol is a primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. It is a primary alcohol and an ether. It is functionally related to a butane-1,3-diol.

Names & identifiers

Preferred name: 3-Methoxy-1-butanol
IUPAC: 3-methoxybutan-1-ol
English name: 3-Methoxy-1-butanol
Molecular formula: C5H12O2
Molecular weight: 104.15

Names & synonyms

3-Methoxybutan-1-ol3-METHOXY-1-BUTANOL2517-43-33-Methoxybutanol1-Butanol, 3-methoxy-3-methoxybutyl alcoholCCRIS 8976DTXSID0044812EINECS 219-741-8UNII-SJ995B41AONSC 65580SJ995B41AO

Show more names

Methoxy-1-butaMethoxybutanolUNII:SJ995B41AO3-methoxy-1-butano3-METHOXY-N-BUTANOL1-Butanol,3-methoxy-3-METHOXYBUTANOL 99%

AI3-24920NSC-65580DTXCID8024812CHEBI:189086EC 219-741-8RefChem:945553-METHOXYBUTANOL [INCI]InChI=1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H

Database identifiers

CAS: 2517-43-3
PubChem CID: 17291
DTXSID: DTXSID0044812
ChEMBL: CHEMBL3186019
ChEBI: CHEBI:189086
UNII: SJ995B41AO
EC Number: 219-741-8
Nikkaji: J2.160A

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 37.1

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: -85 °C · -85 °C
Boiling point: 161 °C · 161 °C
Density: 0.928 g/mL · 0.928 g/mL at 25 °C(lit.)
vapor pressure: 17 · 17-460Pa at 20-50℃
refractive index: 20 · n20/D 1.416(lit.)
Flash point: 116 °F · 116 °F
storage temp.: Flammables area
form: Liquid
pka: 14.9 · 14.90±0.10(Predicted)
color: Clear colorless
Water Solubility: SOLUBLE
Cosmetics Ingredients Functions: SOLVENT
InChI: 1S/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey: JSGVZVOGOQILFM-UHFFFAOYSA-N
SMILES: COC(C)CCO
LogP: 0.002 at · 0.002 at 25℃ and pH7
CAS DataBase Reference: 2517 · 2517-43-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 995 B41AO · SJ995B41AO
NIST Chemistry Reference: 1 · 1-Butanol-3-methoxy-(2517-43-3)
EPA Substance Registry System: 1 · 1-Butanol, 3-methoxy- (2517-43-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P403+P235-P501
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: 1 · 1
TSCA: TSCA listed
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29094980 · 29094980
Storage Class: 10 · 10 - Combustible liquids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 26.6% (155 of 583) of reports.

Warning

H226 (73.4%): 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 583 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 4 items

Chemical: 1-Butanol, 3-methoxy-

1-Butanol, 3-methoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Butanol, 3-methoxy- 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: 13-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/5155

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

Hazard Classes and CategoriesFlam. Liq. 3 (73.4%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 1
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29094980
risk_code: 10
Signal word: Warning
Symbol(GHS): GHS02
safety_code: 16
hazard_class: 3.2
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H227
REACH Registrations: Active
Precautionary statements: P210-P280-P403+P235-P501

Chemistry & industry

Uses & manufacturing

U.S. Production2022: 1 lb

General Manufacturing Information1-Butanol, 3-methoxy-: ACTIVE

Applications · 2 items

UsesHigh-boiling lacquer solvent, coupling agent for brake fluids, intermediate for plasticizers, herbicides, film-forming additive in PVA emulsions, solvent for pharmaceuticals.

Uses3-Methoxy-1-butanol can be used as: A solvent in the synthesis of potassium 3-methoxy-1-butylxanthate, an intermediate used in the preparation of xanthate complexes. A model compound in the study of dehydration of alcohols using CeO2as a catalyst. An intermediate to synthesize perylene diimide-based dyes applicable as the colorant of the black matrix.

Upstream & downstream products

Upstream raw materials

Downstream products

4-TERT-BUTYLBENZYL ALCOHOL

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

湖北宥澄新材料科技有限公司17764017698 13163370568 · [email protected]

Additional notes

DefinitionChEBI: 3-methoxy-1-butanol is a primary alcohol that is butane-1,3-diol in which the hydroxy group at position 3 is replaced by a methoxy group. It is a primary alcohol and an ether. It is functionally related to a butane-1,3-diol.