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Home> Encyclopedia > Hot Product Listed 2   > 2-Propanol, 1-butoxy-
87-42-3 structure

2-Propanol, 1-butoxy-

CAS No.:87-42-3
EINECS(EC#): 238-646-2
Molecular Weight:154.55712
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=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
InChkey
ZKBQDFAWXLTYKS-UHFFFAOYSA-N
Canonical Smiles
C1=NC2=C(N1)C(=NC=N2)Cl
Properties
Appearance
CLEAR COLOURLESS LIQUID
Density
1.47
Melting Point
300℃
Refractive Index
1.739??
Flash Point
213.1°C
Solubility
Soluble in water: 6 g/100 ml
HS Code
2933990090
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S36/37/39
Hazard Note
H302
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)
Transport
HAZARD
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:154.55712g/mol
  • Molecular Formula:C20H13NNA2O8S2
  • XLogP3-AA:1.2
  • Exact Mass:154.004624
  • Monoisotopic Mass:154.004624
  • Complexity:131
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:54.5
  • Heavy Atom Count:10
  • 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
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