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Home> Encyclopedia >   /  Aldehydes  /  Pharmaceutical Intermediates  /  Food Additives  /  Organic Intermediate  /  Flavour & Fragrance
Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI) structure
Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI) structure

Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI)

Iupac Name:4-hydroxy-3-methoxybenzaldehyde
CAS No.:121-33-5
Molecular Weight:152.14732
1. Names and Identifiers
1.1 Name
Carbamic acid,(1-phenylethyl)-, 2-(diethylamino)ethyl ester, monohydrochloride (9CI)
1.2 Synonyms

100836-54-2 2-(diethylamino)ethyl (alpha-methylbenzyl)carbamate hydrochloride 2-(diethylammonio)ethyl n-(1-phenylethyl)carbamate chloride AC1L1O6Z AC1Q1SKE carbamic acid, (1-phenylethyl)-, 2-(diethylamino)ethyl ester, hydrochloride carbamic acid, (alpha-methylbenzyl)-, 2-(diethylamino)ethyl ester, monohydrochloride diethyl-[2-(1-phenylethylcarbamoyloxy)ethyl]azanium chloride n,n-diethyl-2-{[(1-phenylethyl)carbamoyl]oxy}ethanaminium chloride

1.3 CAS No.
121-33-5
1.4 CID
1183
1.5 Molecular Formula
C10H16O2 (isomer)
1.6 Inchi
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
1.7 InChkey
MWOOGOJBHIARFG-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=CC(=C1)C=O)O
1.9 Isomers Smiles
COC1=C(C=CC(=C1)C=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
81-84℃
3.2 Boiling Point
408.4°Cat760mmHg
3.3 Vapour
0.00194mmHg at 25°C
3.4 Refractive Index
1.555
3.5 Flash Point
248.2°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22;S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:152.14732g/mol
  • Molecular Formula:C10H16O2
  • XLogP3-AA:1.2
  • Exact Mass:152.047344
  • Monoisotopic Mass:152.047344
  • Complexity:135
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:11
  • 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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