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1-Hepten-4-one, 3-phenyl- structure
1-Hepten-4-one, 3-phenyl- structure

1-Hepten-4-one, 3-phenyl-

Iupac Name:N,N'-di(propan-2-yl)methanediimine
CAS No.:693-13-0
Molecular Weight:126.19946
1. Names and Identifiers
1.1 Name
1-Hepten-4-one, 3-phenyl-
1.2 CAS No.
693-13-0
1.3 CID
12734
1.4 Molecular Formula
C16H24N4O3S (isomer)
1.5 Inchi
InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
1.6 InChkey
BDNKZNFMNDZQMI-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)N=C=NC(C)C
1.8 Isomers Smiles
CC(C)N=C=NC(C)C
2. Properties
3.1 Melting point
210-212°C (dec)
3.1 Refractive index
1.432-1.435
3.1 Flash Point
455.4°C
3.1 Vapour pressure
5.1 mm Hg at 25 °C
3.1 Precise Quality
126.11600
3.1 PSA
24.72000
3.1 logP
1.97710
3. Safety and Handling
4.1 Symbol
GHS05, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R10;R26;R36/37/38;R41;R42/43
4.1 Safety Statements
S16;S26;S28;S38;S45
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H315-H317-H318-H330-H334-H335
4.1 RIDADR
UN 2929 6.1/PG 1
4.1 Caution Statement
P260-P280-P284-P305 + P351 + P338-P310
4.1 WGK Germany
3
4.1 RTECS
FF2175000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Skin sensitization, Category 1

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 1

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H330 Fatal if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

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

P272 Contaminated work clothing should not be allowed out of the workplace.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

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

P320 Specific treatment is urgent (see ... on this label).

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

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

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:126.19946g/mol
  • Molecular Formula:C16H24N4O3S
  • Compound Is Canonicalized:False
  • XLogP3-AA:2.6
  • Exact Mass:126.115698455
  • Monoisotopic Mass:126.115698455
  • Complexity:101
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:24.7
  • 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:1
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