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(3S)-5-Methyl-1,3-hexanediol structure
(3S)-5-Methyl-1,3-hexanediol structure

(3S)-5-Methyl-1,3-hexanediol

Iupac Name:2-hydroxyacetic acid
CAS No.:79-14-1
Molecular Weight:76.05136
1. Names and Identifiers
1.1 Name
(3S)-5-Methyl-1,3-hexanediol
1.2 Synonyms

(S)-5-Methylhexane-1,3-diol 1,3-Hexanediol, 5-methyl-, (3S)-

1.3 CAS No.
79-14-1
1.4 CID
757
1.5 Molecular Formula
C20H20N2O2 (isomer)
1.6 Inchi
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
1.7 InChkey
AEMRFAOFKBGASW-UHFFFAOYSA-N
1.8 Canonical Smiles
C(C(=O)O)O
1.9 Isomers Smiles
C(C(=O)O)O
2. Properties
3.1 Melting point
10℃
3.1 Refractive index
n20/D 1.424
3.1 Vapour pressure
0.02 mmHg
3.1 Precise Quality
76.01600
3.1 PSA
57.53000
3.1 logP
-0.93670
3. Safety and Handling
4.1 Symbol
GHS05;GHS07;
4.1 Signal Word
DANGER
4.1 Risk Statements
R22;R34
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Packing Group
II
4.1 Hazard Class
8
4.1 Hazard Declaration
H314; H332
4.1 RIDADR
UN 3265 8/PG 3
4.1 Caution Statement
P261; P280; P303 + P361 + P353; P304 + P340 + P310; P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
MC5250000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

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

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

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:76.05136g/mol
  • Molecular Formula:C20H20N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:76.016043985
  • Monoisotopic Mass:76.016043985
  • Complexity:40.2
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5
  • Heavy Atom Count:5
  • 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
6. Question & Answer
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  • I swear by glycolic acid, it transformed my life. I was struggling with hyperpigmentation, dull skin, textured and bumpy skin. When I started using peels, especially glycolic acid, all my skin concerns smoothed themselves out. It was like using an eraser to remove all marks and bumps. A glycolic pe...
  • This beginning of a bachelor thesis uses ethylene glycol as a catalyst in the isolation of glycolic acid. I can't find the rest of the article (it ends in the middle of the description) to find out how they did it. I'm wondering if someone could please help me I want to learn how to do this as an a...
  • Description Glycolic acid is the smallest α-hydroxy acid (AHA). This colorless, odorless, and hygroscopic crystalline solid is highly soluble in water. It is found in some sugar-crops.It is one of the most well-known and widely used alpha-hydroxy acids in the skincare industry. Properties Gly...
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