3D Mol Similar

1,6-Hexanediol, 2-methyl-

Iupac Name：(2S)-2-aminobutanoic acid

CAS No.：1492-24-6

Molecular Weight：103.12

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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

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5. Computational chemical data

Molecular Weight：103.12g/mol
Molecular Formula：C_₈H_₁₆O
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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