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

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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

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5. Computational chemical data

Molecular Weight：412.52012g/mol
Molecular Formula：C_₁₆H_₁₆N_₂O
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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