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Home> Hot Product Listed T   > TERPENES AND TERPENOIDS
54912-87-7 structure

TERPENES AND TERPENOIDS

Iupac Name:1,1,1,7,7,7-hexafluoro-2,6-bis(trifluoromethyl)hept-3-ene-2,6-diol
CAS No.:54912-87-7
Molecular Weight:374.123578
Molecular Formula:C5H5NO3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C9H6F12O2/c10-6(11,12)4(22,7(13,14)15)2-1-3-5(23,8(16,17)18)9(19,20)21/h1-2,22-23H,3H2/b2-1+
Canonical Smiles
C(C=CC(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
Isomers Smiles
C(/C=C/C(C(F)(F)F)(C(F)(F)F)O)C(C(F)(F)F)(C(F)(F)F)O
Properties
Appearance
white to off-white crystalline powder
Refractive Index
1.341
Solubility
Soluble
Color/Form
RHOMBIC CRYSTALS FROM ETHER, TETRAGONAL RHOMBIC CRYSTALS FROM WATER OR DIL ALCOHOL, CRYSTALS FROM ALCOHOL
Stability
Stable under normal temperatures and pressures.
Storage temp
Store at RT.
Spectral properties
INDEX OF REFRACTION: 1.5360 @ 17 DEG C/D
SADTLER REFERENCE NUMBER: 895 (IR, PRISM); 178 (IR, GRATING) 279 (UV); 68 (NMR)
IR: 2:532E (Aldrich Library of Infrared Spectra, Aldrich Chemical Co, Milwaukee, WI)
NMR: 4:54C (Aldrich Library of Mass Spectra, Aldrich Chemical Co, Milwaukee, WI)
MASS: 351 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
IR: 178 (Sadtler Research Laboratories IR Grating Collection)
MASS: 740 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
Safety and Handling
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
FZ9350000
CHEMICAL NAME :
Cholic acid
CAS REGISTRY NUMBER :
81-25-4
BEILSTEIN REFERENCE NO. :
2822009
LAST UPDATED :
199701
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C24-H40-O5
MOLECULAR WEIGHT :
408.64
WISWESSER LINE NOTATION :
L E5 B666TJ A1 DQ E1 FY1&2VQ KQ OQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4950 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Gastrointestinal - ulceration or bleeding from stomach Gastrointestinal - hypermotility, diarrhea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
330 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value

MUTATION DATA

TEST SYSTEM :
Rodent - rat
DOSE/DURATION :
7560 mg/kg/6W
REFERENCE :
CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 9,387,1988 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84435 No. of Facilities: 174 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 1744 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 84435 No. of Facilities: 46 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 511 (estimated) No. of Female Employees: 325 (estimated)
Formulations/Preparations
GRADE: FCC
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 54912-87-7 EC: TERPENES AND TERPENOIDS ·ECHA C&L Inventory for CAS: CAS: 54912-87-7 EC: TERPENES AND TERPENOIDS
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:374.123578g/mol
  • Molecular Formula:C5H5NO3S
  • Exact Mass:374.017618
  • Monoisotopic Mass:374.017618
  • Complexity:409
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:14
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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