CAS 1772-43-6 4,5-Dihydro-2,4,4-trimethyloxazole (HCID 74496)

Names & identifiers

Preferred name: 4,5-Dihydro-2,4,4-trimethyloxazole
IUPAC: 2,4,4-trimethyl-5H-1,3-oxazole
English name: 2,4,4-Trimethyl-2-oxazoline
Molecular formula: C6H11NO
Molecular weight: 113.16

Names & synonyms

2,4,4-Trimethyl-2-oxazolineOXAZOLE, 4,5-DIHYDRO-2,4,4-TRIMETHYL-4,5-Dihydro-2,4,4-trimethyloxazoleEINECS 217-201-6DTXSID10170268NSC 107049RefChem:507732DTXCID9092759217-201-61772-43-62,4,4-Trimethyl-4,5-dihydrooxazole2,4,4-trimethyl-5H-1,3-oxazole

Show more names

Trimethyloxazoline2,4,4-trimethyl oxazoline2,4,4-Trimethyl-2-oxazole2,4,4-TRIMETHYL-2-OXAZOLINE 99%2,4,4-Trimethyl-2-oxazoline,99%2-Methyl-4,4-dimethyl-2-oxazoline

2,4,4-trimethyloxazolineMFCD000053012,4,4-trimethyl-1,3-oxazolineSCHEMBL4284172,4,4-trimethyl-5H-oxazole2,4,4-Trimethyl-4,5-dihydro-1,3-oxazole2,4,4,-trimethyl-2-oxazolineCS-0204303

Database identifiers

CAS: 1772-43-6
PubChem CID: 74496
DTXSID: DTXSID10170268
EC Number: 217-201-6
Nikkaji: J1.779E

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 21.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 126

Physicochemical properties

Melting point: 113.5 °C · 113.5°C
Boiling point: 112 · 112-113 °C(lit.)
Density: 0.887 g/mL · 0.887 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4213(lit.)
Flash point: 55 °F · 55 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 5.9 · 5.90±0.70(Predicted)
form: clear liquid
color: Colorless to Almost colorless
BRN: 107665 · 107665
InChI: 1S/C6H11NO/c1-5-7-6(2,3)4-8-5/h4H2,1-3H3
InChIKey: HZRZMHNRCSIQFT-UHFFFAOYSA-N
SMILES: CC1=NC(C)(C)CO1
CAS DataBase Reference: 1772 · 1772-43-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Danger
Hazard statements: 225 · H225
Precautionary statements: 210 · P210
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: F
Risk Statements: 11 · 11
Safety Statements: 16 · 16-29-33
RIDADR: 1993 · UN 1993 3/PG 2
WGK Germany: 3 · 3
HazardClass: 3 · 3
PackingGroup: II
HS Code: 2934999090 · 2934999090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 · Flam. Liq. 2
Limited Quantities: 1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger 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 45 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Regulatory information

Regulatory Information2,4,4-Trimethyl-2-oxazoline: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 2934999090
risk_code: 11
Signal word: Danger
Symbol(GHS): GHS02
hazard_code: F
safety_code: 16-29-33
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H225
Limited Quantities: 1.0 L (0.3 gallon) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Flam. Liq. 2
Precautionary statements: P210

Chemistry & industry

Applications

Uses2,4,4-Trimethyl-2-oxazoline was used in the synthesis of 2,2-dimethyloxazolines of C2-elongated fatty acids.

Preparation methods

Preparation2,4,4-Trimethyl-2-oxazoline can be prepared by the thermal condensation (98-110 °C) of acetic acid and 2-amino-2-methyl-1-propanol in 73% yield (eq 1).