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Dodecanoic acid, 1-methyloctyl ester structure
Dodecanoic acid, 1-methyloctyl ester structure

Dodecanoic acid, 1-methyloctyl ester

Iupac Name:trifluoromethanesulfonic acid
CAS No.:1493-13-6
Molecular Weight:150.07705
1. Names and Identifiers
1.1 Name
Dodecanoic acid, 1-methyloctyl ester
1.2 CAS No.
1493-13-6
1.3 CID
62406
1.4 Molecular Formula
C11H22O2 (isomer)
1.5 Inchi
InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)
1.6 InChkey
ITMCEJHCFYSIIV-UHFFFAOYSA-N
1.7 Canonical Smiles
C(F)(F)(F)S(=O)(=O)O
1.8 Isomers Smiles
C(F)(F)(F)S(=O)(=O)O
2. Properties
3.1 Melting point
-40℃
3.1 Refractive index
1.326-1.33
3.1 Vapour pressure
0.10 mmHg
3.1 Precise Quality
149.96000
3.1 PSA
62.75000
3.1 logP
1.47480
3. Safety and Handling
4.1 Symbol
GHS02, GHS05
4.1 Signal Word
Danger
4.1 Risk Statements
R21/22;R35
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Packing Group
II
4.1 Hazard Class
8
4.1 Hazard Declaration
H226-H314
4.1 RIDADR
UN 3265
4.1 Caution Statement
P280-P305 + P351 + P338-P310
4.1 WGK Germany
2
4.1 RTECS
PB2771000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Corrosive to metals, Category 1

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H290 May be corrosive to metals

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P234 Keep only in original packaging.

P264 Wash ... thoroughly after handling.

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

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

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

P390 Absorb spillage to prevent material damage.

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

P330 Rinse mouth.

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

P406 Store in a corrosion resistant/...container with a resistant inner liner.

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:150.07705g/mol
  • Molecular Formula:C11H22O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.3
  • Exact Mass:149.95984955
  • Monoisotopic Mass:149.95984955
  • Complexity:158
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:62.8
  • Heavy Atom Count:8
  • 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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