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1,6-Hexanediol, 2-methyl- structure
1,6-Hexanediol, 2-methyl- structure

1,6-Hexanediol, 2-methyl-

Iupac Name:ethyl
8-fluoro-5-methyl-6-oxo-4H-imidazo[1,5-a][1,
4]benzodiazepine-3-carboxylate
CAS No.:78755-81-4
Molecular Weight:303.288363
1. Names and Identifiers
1.1 Name
1,6-Hexanediol, 2-methyl-
1.2 Synonyms

1-propanol--2-butanol 2-methyl-1,6-hexandiol 2-Methyl-hexan-1,6-diol 2-methyl-hexane-1,6-diol n-propanol-2-butanol

1.3 CAS No.
78755-81-4
1.4 CID
3373
1.5 Molecular Formula
C8H16O (isomer)
1.6 Inchi
InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
1.7 InChkey
OFBIFZUFASYYRE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
1.9 Isomers Smiles
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C
2. Properties
3.1 Density
0.857 g/cm3(Temp: 154 °C)
3.1 Melting point
201-203℃
3.1 Boiling point
109.0±8.0 °C(Predicted)
3.1 Refractive index
1.633
3.1 Precise Quality
303.10200
3.1 PSA
64.43000
3.1 logP
1.71160
3.1 pKa
15.02±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-27-36/37/39
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
NI2922170
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312+H332 Harmful in contact with skin or if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:303.288363g/mol
  • Molecular Formula:C8H16O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:303.10191948
  • Monoisotopic Mass:303.10191948
  • Complexity:461
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:64.4
  • Heavy Atom Count:22
  • 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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