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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical
1,6-Hexanediol, 2-methyl- structure
1,6-Hexanediol, 2-methyl- structure

1,6-Hexanediol, 2-methyl-

Iupac Name:(2S)-2-aminobutanoic acid
CAS No.:1492-24-6
Molecular Weight:103.12
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.
1492-24-6
1.4 CID
80283
1.5 Molecular Formula
C8H16O (isomer)
1.6 Inchi
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
1.7 InChkey
QWCKQJZIFLGMSD-VKHMYHEASA-N
1.8 Canonical Smiles
CCC(C(=O)O)N
1.9 Isomers Smiles
CC[C@@H](C(=O)O)N
2. Properties
3.1 Density
0.857 g/cm3(Temp: 154 °C)
3.1 Melting point
300 °C
3.1 Boiling point
109.0±8.0 °C(Predicted)
3.1 Refractive index
1.4650 (estimate)
3.1 Vapour pressure
0.0579mmHg at 25°C
3.1 Precise Quality
103.06300
3.1 PSA
63.32000
3.1 logP
0.50860
3.1 pKa
15.02±0.10(Predicted)
3. Safety and Handling
4.1 Risk Statements
43
4.1 Safety Statements
36/37
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

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

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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:103.12g/mol
  • Molecular Formula:C8H16O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:103.063328530
  • Monoisotopic Mass:103.063328530
  • Complexity:72.1
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.3
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:1
  • 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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