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Cyclohexanemethanol, a-butyl-a-methyl- structure
Cyclohexanemethanol, a-butyl-a-methyl- structure

Cyclohexanemethanol, a-butyl-a-methyl-

Iupac Name:9-ethenylcarbazole
CAS No.:1484-13-5
Molecular Weight:193.24
1. Names and Identifiers
1.1 Name
Cyclohexanemethanol, a-butyl-a-methyl-
1.2 CAS No.
1484-13-5
1.3 CID
15143
1.4 Molecular Formula
C15H19NO4 (isomer)
1.5 Inchi
InChI=1S/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2
1.6 InChkey
KKFHAJHLJHVUDM-UHFFFAOYSA-N
1.7 Canonical Smiles
C=CN1C2=CC=CC=C2C3=CC=CC=C31
1.8 Isomers Smiles
C=CN1C2=CC=CC=C2C3=CC=CC=C31
2. 3D Conformer
3. Properties
3.1 Melting Point
60-65 °C(lit.)
3.2 Vapour
0mmHg at 25°C
3.3 Refractive Index
1.5850 (estimate)
4. Safety and Handling
4.1 Risk Statements
21/22-38-43-50/53-68
4.2 Safety Statements
22-23-36/37-60-61
4.3 HazardClass
6.1(a)
4.4 Hazard Note
H300; H312; H315; H317; H341; H410
4.5 PackingGroup
II
4.6 Transport
UN 2811 6.1/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

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

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H341 Suspected of causing genetic defects

H410 Very toxic to aquatic life with long lasting effects

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.

P272 Contaminated work clothing should not be allowed out of the workplace.

P201 Obtain special instructions before use.

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

P273 Avoid release to the environment.

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.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P391 Collect spillage.

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:193.24g/mol
  • Molecular Formula:C15H19NO4
  • Compound Is Canonicalized:True
  • Exact Mass:193.089
  • Monoisotopic Mass:193.089
  • Complexity:226
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:4.9A^2
  • Heavy Atom Count:15
  • 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: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB/AAAHAAAAAAADAjBHgQwwPMMEACg AyRmRACCgCAhAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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