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Home> Encyclopedia > Hot Product Listed 2   > 2-Propanol, 1-butoxy-
370-58-1 structure

2-Propanol, 1-butoxy-

Iupac Name:2-(3,4-difluorophenoxy)acetic acid
CAS No.:370-58-1
EINECS(EC#): 238-646-2
Molecular Weight:188.13
Molecular Formula:C20H13NNA2O8S2 (isomer)
Names and Identifiers
Synonyms

1,2-Propyleneglycol 1-monobutyl ether 1-Butoxy-2-propanol 1-Methyl-3-oxa-1-heptanol 2-Hydroxy-3-butoxypropane NSC 2211

Inchi
InChI=1S/C8H6F2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChkey
TXHHUINCRBZJDL-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C(C=C1OCC(=O)O)F)F
Properties
Appearance
CLEAR COLOURLESS LIQUID
Density
1.47
Refractive Index
1.5
Flash Point
213.1°C
Solubility
Soluble in water: 6 g/100 ml
Safety and Handling
Safety
Moderately toxic by skin contact. When heated to decomposition it emits acrid smoke and irritating fumes. See also ETHERS.
Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UA7700000
CHEMICAL NAME :
2-Propanol, 1-butoxy-
CAS REGISTRY NUMBER :
5131-66-8
BEILSTEIN REFERENCE NO. :
1733910
LAST UPDATED :
199710
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C7-H16-O2
MOLECULAR WEIGHT :
132.23
WISWESSER LINE NOTATION :
QY1&1O4

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
5660 uL/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Gastrointestinal - changes in structure or function of salivary glands Skin and Appendages - hair
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0516797
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
3100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NPIRI* Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. (National Assoc. of Printing Ink Research Institute, Francis McDonald Sinclair Memorial Laboratory, Lehigh Univ., Bethlehem, PA 18015) Volume(issue)/page/year: 1,102,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
600 ppm/6H/11D-I
TOXIC EFFECTS :
Liver - changes in liver weight
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0516797 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X2187 No. of Facilities: 918 (estimated) No. of Industries: 20 No. of Occupations: 10 No. of Employees: 8427 (estimated) No. of Female Employees: 5583 (estimated)
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:188.13g/mol
  • Molecular Formula:C20H13NNA2O8S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.6
  • Exact Mass:188.029
  • Monoisotopic Mass:188.029
  • Complexity:186
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAACASgkAowDoAABgCI ACDSCAICCAAgIAAIiABGCIgNJiKEMR6COCCkwBELqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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