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Carbamic acid, [(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester structure
Carbamic acid, [(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester structure

Carbamic acid, [(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester

Iupac Name:3,7-dimethyloct-6-enal
CAS No.:106-23-0
Molecular Weight:154.253
1. Names and Identifiers
1.1 Name
Carbamic acid, [(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester
1.2 Synonyms

[(4-aminocyclohexyl)methyl]-carbamic acid, 1,1-dimethylethyl ester 4-(BOC-AMINOMETHYL)-CYCLOHEXYLAMINE Carbamic acid, [(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester (9CI) Carbamic acid, N-[(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester Carbamic acid,[(4-aminocyclohexyl)methyl]-, 1,1-dimethylethyl ester tert-butyl (4-aminocyclohexyl)methylcarbamate

1.3 CAS No.
106-23-0
1.4 CID
7794
1.5 Molecular Formula
C15H15NO3 (isomer)
1.6 Inchi
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
1.7 InChkey
NEHNMFOYXAPHSD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(CCC=C(C)C)CC=O
1.9 Isomers Smiles
CC(CCC=C(C)C)CC=O
2. 3D Conformer
3. Properties
3.1 Melting Point
-16°C (estimate)
3.2 Vapour
0.215mmHg at 25°C
3.3 Refractive Index
1.445-1.45
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 Hazard Note
H315; H317; H319; H335; H411
4.4 Transport
UN 3082 9/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1B

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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.

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.

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

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

6. Computational chemical data
  • Molecular Weight:154.253g/mol
  • Molecular Formula:C15H15NO3
  • Compound Is Canonicalized:True
  • Exact Mass:154.136
  • Monoisotopic Mass:154.136
  • Complexity:132
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICAAAAAACI AihSgAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMICAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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