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Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester structure
Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester structure

Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester

Iupac Name:sodium;2-propylpentanoate
CAS No.:1069-66-5
Molecular Weight:166.196
1. Names and Identifiers
1.1 Name
Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester
1.2 Synonyms

16537-19-2 3-methyl-benzoic acid tert-butyl ester 3-methylbenzoic acid, [1,1-dimethylethyl] ester AC1L5VUK AC1Q5XKH AK201080 AKOS013211019 Benzoic acid, 3-methyl-, 1,1-dimethylethyl ester Benzoicacid, 3-methyl-, 1,1-dimethylethyl ester CTK4D2067 DS-007208 DTXSID80284649 mfcd16620897 m-Toluic acid, tert-butyl ester(6CI,8CI) NSC 38145 nsc38145 OR228696 tert-butyl 3-methylbenzoate Trimethylcarbinol-m-toluate ZINC1670480

1.3 CAS No.
1069-66-5
1.4 CID
16760703
1.5 Molecular Formula
C11H8N2O (isomer)
1.6 Inchi
InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
1.7 InChkey
AEQFSUDEHCCHBT-UHFFFAOYSA-M
1.8 Canonical Smiles
CCCC(CCC)C(=O)[O-].[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.73
3.2 Melting Point
300℃
3.3 Vapour
0.0435mmHg at 25°C
3.4 Flash Point
106.5 °C
4. Safety and Handling
4.1 Risk Statements
R22;R36/38;R61
4.2 Safety Statements
S26;S37/39;S45;S53
4.3 HazardClass
6.1(b)
4.4 PackingGroup
III
4.5 Transport
REM
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Reproductive toxicity, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:166.196g/mol
  • Molecular Formula:C11H8N2O
  • Compound Is Canonicalized:True
  • Exact Mass:166.097
  • Monoisotopic Mass:166.097
  • Complexity:98.3
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.1A^2
  • Heavy Atom Count:11
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccBwMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCAgAACCAAAAAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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