Cyclohexanol,2-methylene-5-(1-methylethenyl)-, (1S,5S)-

Iupac Name：tetrabutylazanium;bromide

CAS No.：1643-19-2

Molecular Weight：322.37

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1. Names and Identifiers

1.1 Name: Cyclohexanol,2-methylene-5-(1-methylethenyl)-, (1S,5S)-
1.2 Synonyms: (-)-(2S,4S)-p-Mentha-1(7),8-dien-2-ol (4S)-p-Mentha-1(7),8-dien-2beta-ol 102917-36-2 22626-43-3 CHEMBL453674 cis-p-Mentha-1(7),8-dien-2-ol CTK0J6237 Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, (1S-cis)- Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, cis- Cyclohexanol,2-methylene-5-(1-methylethenyl)-, (1S-cis)- DTXSID90145570

1.3 CAS No.: 1643-19-2

1.4 CID: 74236

1.5 Molecular Formula: C₁₀H₂₁NO (isomer)

1.6 Inchi: InChI=1S/C16H36N.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1

1.7 InChkey: JRMUNVKIHCOMHV-UHFFFAOYSA-M

1.8 Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]

1.9 Isomers Smiles: CCCC[N+](CCCC)(CCCC)CCCC.[Br-]

2. Properties

2.1 Density: 0.83

2.2 Melting Point: 102-106 °C(lit.)

2.3 Boiling Point: 277.8°Cat760mmHg

2.4 Refractive Index: n20/D 1.422

2.5 Flash Point: 10.7°C

3. Safety and Handling

3.1 Risk Statements: 36/37/38-22

3.2 Safety Statements: 26-36-37/39

3.3 Transport: PRI

4. 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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation
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.
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.
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：322.37g/mol
Molecular Formula：C_₁₀H_₂₁NO
Compound Is Canonicalized：True
Exact Mass：321.203
Monoisotopic Mass：321.203
Complexity：116
Rotatable Bond Count：12
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：0A^2
Heavy Atom Count：18
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： AAADcfB6AAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQCAAMAAAAA AAAAAAAAAAAAAAAAAAAIAAAAAAAAgAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

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7. Question & Answer

Tetrabutylammonium Bromide-Activity & Application Jan 02 2021
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