4-Methoxybutan-2-one-dimethylacetal

HCID 81084CAS 6607-66-5

Substructure search Find similar structures

Basic information

Standard SMILES: COCCC(C)(OC)OC
InChIKey: DIQSNTFKLAYVOT-UHFFFAOYSA-N
Molecular formula: C7H16O3
Average molar mass: 148.2 g/mol
Monoisotopic mass: 148.10994437

Names & identifiers

Preferred name: 4-Methoxybutan-2-one-dimethylacetal
IUPAC: 1,3,3-trimethoxybutane
English name: 1,3,3-TRIMETHOXYBUTANE
Molecular formula: C7H16O3
Molecular weight: 148.2

Names & synonyms

1,3,3-Trimethoxybutane6607-66-54-Methoxybutan-2-one-dimethylacetalEINECS 229-555-9DTXSID30216273RefChem:524759DTXCID30138764229-555-9Butane, 1,3,3-trimethoxy-2,2,4-Trimethoxybutan1,3,3-trimethoxy butaneLSR464P76K

Show more names

3,3-Trimethoxybutane1,3,3-TriMethoxybutane 97%4-METHOXY-2-BUTANONE DIMETHYL ACETAL

SCHEMBL58923411,3,3-Trimethoxybutane, 97%AR-1D0994AKOS009156873DB-073704NS00047037F0991702,2'-[oxybis(methanediylbenzene-3,1-diyl)]diethanol

Database identifiers

CAS: 6607-66-5
PubChem CID: 81084
DTXSID: DTXSID30216273
UNII: LSR464P76K
EC Number: 229-555-9
Nikkaji: J225.215E

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 27.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 10
Formal charge: 0
Complexity: 78.9

Physicochemical properties

Boiling point: 61 · 61-63 °C/20 mmHg (lit.)
Density: 0.94 g/mL · 0.94 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.41(lit.)
Flash point: 114 °F · 114 °F
form: liquid
InChI: 1S/C7H16O3/c1-7(9-3,10-4)5-6-8-2/h5-6H2,1-4H3
InChIKey: DIQSNTFKLAYVOT-UHFFFAOYSA-N
SMILES: COCCC(C)(OC)OC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P235-P240-P241-P242-P243-P280-P305+P351+P338-P370+P378-P403+P235
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Risk Statements: 10 · 10
Safety Statements: 16 · 16
RIDADR: 3271 · UN 3271 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3271 3/PG 3
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
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P235-P240-P241-P242-P243-P280-P305+P351+P338-P370+P378-P403+P235