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Butanoic acid, 4-[(3-hydroxypropyl)nitrosoamino]- structure
Butanoic acid, 4-[(3-hydroxypropyl)nitrosoamino]- structure

Butanoic acid, 4-[(3-hydroxypropyl)nitrosoamino]-

Iupac Name:6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CAS No.:106685-40-9
Molecular Weight:412.52012
1. Names and Identifiers
1.1 Name
Butanoic acid, 4-[(3-hydroxypropyl)nitrosoamino]-
1.2 Synonyms

4-[(3-hydroxypropyl)(nitroso)amino]butanoic acid 4-[3-hydroxypropyl(nitroso)amino]butanoic acid 79448-08-1 AC1L4KBT butanoic acid, 4-((3-hydroxypropyl)nitrosoamino)- Butanoic acid, 4-[(3-hydroxypropyl)nitrosoamino]- CTK2I0992 DTXSID70229665 N-(3-Hydroxypropyl)-N-(3-carboxypropyl)nitrosamine

1.3 CAS No.
106685-40-9
1.4 CID
60164
1.5 Molecular Formula
C16H16N2O (isomer)
1.6 Inchi
InChI=1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
1.7 InChkey
LZCDAPDGXCYOEH-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
1.9 Isomers Smiles
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5
2. 3D Conformer
3. Properties
3.1 Density
1.042
3.2 Melting Point
319-322 °C
3.3 Boiling Point
203.6°Cat760mmHg
3.4 Vapour
1.49E-15mmHg at 25°C
3.5 Refractive Index
1.654
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Reproductive toxicity, 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

H361 Suspected of damaging fertility or the unborn child

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.

P201 Obtain special instructions before use.

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

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.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:412.52012g/mol
  • Molecular Formula:C16H16N2O
  • Exact Mass:412.203845
  • Monoisotopic Mass:412.203845
  • Complexity:645
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:31
  • 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
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