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Benzeneacetic acid,2,4,5-trimethyl- structure
Benzeneacetic acid,2,4,5-trimethyl- structure

Benzeneacetic acid,2,4,5-trimethyl-

Iupac Name:1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CAS No.:145-13-1
Molecular Weight:316.47758
1. Names and Identifiers
1.1 Name
Benzeneacetic acid,2,4,5-trimethyl-
1.2 Synonyms

(2,4,5-trimethylphenyl)acetic acid (2,4,5-trimethyl-phenyl)-acetic acid 2-(2,4,5-trimethylphenyl)acetic acid 2-(2,4,5-trimethylphenyl)-acetic acid 2,4,5-trimethylphenylacetic acid 2,4,5-trimethyl-phenylacetic acid 3167-01-9 AC1L6TUV Aceticacid, (2,4,5-trimethylphenyl)- (7CI,8CI) AK477877 AKOS002392935 BB 0248974 BBL020348 Benzeneacetic acid,2,4,5-trimethyl- BG01200743 CTK4G7555 DTXSID70305630 J-505466 KM4428 MCULE-5358789190 mfcd02664689 MOLPORT-000-149-651 NGJKVDNPUSPLQE-UHFFFAOYSA-N nsc171296 STK891554 ZINC3750720

1.3 CAS No.
145-13-1
1.4 CID
8955
1.5 Inchi
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
1.6 InChkey
ORNBQBCIOKFOEO-QGVNFLHTSA-N
1.7 Canonical Smiles
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
1.8 Isomers Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
2. 3D Conformer
3. Properties
3.1 Density
1.383
3.2 Melting Point
190-193℃
3.3 Boiling Point
232.9°Cat760mmHg
3.4 Vapour
1.02E-09mmHg at 25°C
3.5 Refractive Index
1.549
3.6 Flash Point
202.4°C
3.7 Alpha
28.5 o (C=1, ETOH)
4. Safety and Handling
4.1 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H351 Suspected of causing cancer

H361 Suspected of damaging 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/...

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

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

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

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

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

Storage

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:316.47758g/mol
  • Molecular Formula:
  • XLogP3-AA:4.2
  • Exact Mass:316.24023
  • Monoisotopic Mass:316.24023
  • Complexity:550
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:7
  • 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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