3-Methoxy-1-butanol
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Basic information
- CAS
2517-43-3- Standard SMILES
COC(C)CCO- InChIKey
JSGVZVOGOQILFM-UHFFFAOYSA-N- Molecular formula
- C5H12O2
- Average molar mass
- 104.15 g/mol
- Monoisotopic mass
- 104.08372962
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 propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 29.5 Ų
- 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
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
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
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
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.
Related reactions
18 records
Compound notes
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