Thiophene, 4-methyl-2,2′-vinylenedi-, (E)-

Iupac Name：[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,
7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

CAS No.：79902-63-9

Molecular Weight：418.56622

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1. Names and Identifiers

1.1 Name: Thiophene, 4-methyl-2,2′-vinylenedi-, (E)-

2. Properties

3.1 Melting point: 139 °C

3.1 Boiling point: 37 °C @ Press: 5 Torr

3.1 Refractive index: 1.53

3.1 Vapour pressure: 4.23X10-12 mm Hg at 25 deg C (est)

3.1 Precise Quality: 418.27200

3.1 PSA: 72.83000

3.1 logP: 4.58560

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: 26-36

4.1 Packing Group: III

4.1 Hazard Class: 9

4.1 RIDADR: 3077

4.1 WGK Germany: 2

4.1 RTECS: EK7798000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	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. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：418.56622g/mol
Molecular Formula：C_₁₀H_₁₁N_₃O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：418.27192431
Monoisotopic Mass：418.27192431
Complexity：706
Rotatable Bond Count：7
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：72.8
Heavy Atom Count：30
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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