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Home> Hot Product Listed P   > Propanal,3-[(1,1-dimethylethyl)thio]-
34352-59-5 structure

Propanal,3-[(1,1-dimethylethyl)thio]-

Iupac Name:1-methylpiperazine;dihydrochloride
CAS No.:34352-59-5
Molecular Weight:173.081
Molecular Formula: (isomer)
Names and Identifiers
Synonyms

3-(tert-butylsulfanyl)propanal 3-tert-butylsulfanylpropanal AKOS012339918 CTK5E4128 DTXSID80280202 NSC 15885 nsc15885 nsc-15885 OR039640 propanal 3-[(1 1-dimethylethyl)thio]- ZINC1733714

Inchi
InChI=1S/C5H12N2.2ClH/c1-7-4-2-6-3-5-7;;/h6H,2-5H2,1H3;2*1H
InChkey
AILFRWRYZZVJTL-UHFFFAOYSA-N
Canonical Smiles
CN1CCNCC1.Cl.Cl
Properties
Density
1.08
Melting Point
246-250 °C(lit.)
Boiling Point
676°Cat760mmHg
Flash Point
201°C
Safety and Handling
Risk Statements
R23/24/25;R36/37/38
Safety Statements
S26;S37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

H335 May cause respiratory 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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/…

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:173.081g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • Exact Mass:172.053
  • Monoisotopic Mass:172.053
  • Complexity:48
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:15.3A^2
  • Heavy Atom Count:9
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADccBjAAAGAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAAQAAAAAADBAAQCAAPAAAAA AAAAAAAAAAAAAAAAAIAIAAAAQAAAAAAQAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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