GAMMA-METHYL-ALPHA-(TRIFLUOROMETHYL)-GAMMA-BUTYROLACTONE structure

3D Mol Similar

GAMMA-METHYL-ALPHA-(TRIFLUOROMETHYL)-GAMMA-BUTYROLACTONE

: Iupac Name：5-methyl-3-(trifluoromethyl)oxolan-2-one; CAS No.: 139547-12-9; Molecular Weight：168.115; Modify Date.: 2023-03-06 13:54

Request For Quotation

1. Names and Identifiers

: 1.1 Name; GAMMA-METHYL-ALPHA-(TRIFLUOROMETHYL)-GAMMA-BUTYROLACTONE; 1.2 Synonyms; $-Methyl--(trifluoromethyl)-$-butyrolactone (3R,5R)-5-Methyl-3-(trifluoromethyl)dihydro-2(3H)-furanone (3R,5S)-5-methyl-3-(trifluoromethyl)-2-oxolanone (3R,5S)-5-Methyl-3-(trifluoromethyl)dihydro-2(3H)-furanone (3R,5S)-5-methyl-3-(trifluoromethyl)oxolan-2-one 2(3H)-Furanone, dihydro-5-methyl-3-(trifluoromethyl)-, (3R,5R)- 2(3H)-Furanone, dihydro-5-methyl-3-(trifluoromethyl)-, (3R,5S)- 2-trifluoromethyl-4-methyl-4-butanolide 4-HYDROXY-2-TRIFLUOROMETHYLPENTANOIC ACID LACTONE ALPHA-(TRIFLUOROMETHYL)-GAMMA-VALEROLAC& ALPHA-(TRIFLUOROMETHYL)-GAMMA-VALEROLACTONE alpha-(Trifluoromethyl)-gamma-valerolactone,mixture of cis and trans GAMMA-METHYL-A-(TRIFLUOROMETHYL)-GAMMA-BUTYROLACTONE MFCD00798460 γ-methyl-alpha-(trifluoromethyl)-γ-butyrolactone; View all

1.3 CAS No.: 139547-12-9

1.4 CID: 2734015

1.5 Molecular Formula: C6H7F3O2 (isomer)

1.6 Inchi: InChI=1S/C6H7F3O2/c1-3-2-4(5(10)11-3)6(7,8)9/h3-4H,2H2,1H3

1.7 InChIkey: QYTOOVCITOVYEL-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1CC(C(=O)O1)C(F)(F)F

1.9 Isomers Smiles: CC1CC(C(=O)O1)C(F)(F)F

2. Properties

2.1 Density: 1.299

2.1 Boiling point: 187.2°Cat760mmHg

2.1 Refractive index: n20/D 1.385(lit.)

2.1 Flash Point: 77.6°C

2.1 Precise Quality: 168.04000

2.1 PSA: 26.30000

2.1 logP: 1.50030

2.1 Chemical Properties: clear light yellow liquid GAMMA-METHYL-ALPHA-(TRIFLUOROMETHYL)-GAMMA-BUTYROLACTONESupplier

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S36

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

139547-12-9Total: 5 Synthesis Route

21018-80-4

139547-12-9 6 Suppliers

Literatures:
Palecek, Jiri; Kvicala, Jaroslav; Paleta, Oldrich Journal of Fluorine Chemistry, 2002 , vol. 113, # 2 p. 177 - 183
Yield: ~91%

93885-13-3

139547-12-9 6 Suppliers

Literatures:
Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), , vol. 40, # 12 p. 2447 - 2451 Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, , vol. 40, # 12 p. 2805 - 2809
Yield: null

73479-26-2

139547-12-9 6 Suppliers

View all

6. Precursor and Product

precursor:

64-17-5

381-98-6

93885-13-3

21018-80-4

139547-09-4

73479-26-2

7. Other Information

7.0 Chemical Properties: clear light yellow liquid

8. Computational chemical data

Molecular Weight: 168.115g/mol
Molecular Formula: C₆H₇F₃O₂
Compound Is Canonicalized: True
XLogP3-AA: 1.8
Exact Mass: 168.03981395
Monoisotopic Mass: 168.03981395
Complexity: 175
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 26.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 2
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgMYAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGwAAAAAADRSggBICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAACKAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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