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2H-Thiopyran-3-propanoic acid, tetrahydro-4-oxo-3-(2-propenyl)-,methyl ester, (R)- structure
2H-Thiopyran-3-propanoic acid, tetrahydro-4-oxo-3-(2-propenyl)-,methyl ester, (R)- structure

2H-Thiopyran-3-propanoic acid, tetrahydro-4-oxo-3-(2-propenyl)-,methyl ester, (R)-

Iupac Name:3,5,5-trimethylcyclohex-2-en-1-one
CAS No.:78-59-1
Molecular Weight:138.21
1. Names and Identifiers
1.1 Name
2H-Thiopyran-3-propanoic acid, tetrahydro-4-oxo-3-(2-propenyl)-,methyl ester, (R)-
1.2 CAS No.
78-59-1
1.3 CID
6544
1.4 Molecular Formula
C17H14N2O2 (isomer)
1.5 Inchi
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
1.6 InChkey
HJOVHMDZYOCNQW-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=CC(=O)CC(C1)(C)C
1.8 Isomers Smiles
CC1=CC(=O)CC(C1)(C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
-8℃
3.2 Vapour
0.2 mm Hg ( 20 °C)
3.3 Refractive Index
1.476
4. Safety and Handling
4.1 Risk Statements
R21/22;R36/37;R40
4.2 Safety Statements
S13;S23;S36/37/39;S46
4.3 Transport
无资料?
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Carcinogenicity, 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

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H351 Suspected of causing cancer

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.

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.

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:138.21g/mol
  • Molecular Formula:C17H14N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:138.104
  • Monoisotopic Mass:138.104
  • Complexity:187
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:10
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACI AqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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