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Home> Hot Product Listed 3   > (3aS,4R,6R,7aR)-hexahydro-6-hydroxymethyl-2,2-dimethyl-1,3-benzodioxole-4,6-diol
17199-29-0 structure

(3aS,4R,6R,7aR)-hexahydro-6-hydroxymethyl-2,2-dimethyl-1,3-benzodioxole-4,6-diol

Iupac Name:(2S)-2-hydroxy-2-phenylacetic acid
CAS No.:17199-29-0
Molecular Weight:152.15
Molecular Formula:C15H18O2 (isomer)
Names and Identifiers
Synonyms

(3aS)-6c-Hydroxymethyl-2,2-dimethyl-(3ar,7ac)-hexahydro-benzo[1,3]dioxol-4c,6t-diol (3aS)-6c-hydroxymethyl-2,2-dimethyl-(3ar,7ac)-hexahydro-benzo[1,3]dioxole-4c,6t-diol

Inchi
InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
InChkey
IWYDHOAUDWTVEP-ZETCQYMHSA-N
Canonical Smiles
C1=CC=C(C=C1)C(C(=O)O)O
Isomers Smiles
C1=CC=C(C=C1)[C@H](C(=O)O)O
Properties
Melting Point
131-134 °C(lit.)
Vapour
0.00012mmHg at 25°C
Refractive Index
153.5 ° (C=1, H2O)
Alpha
155 o (C=2 , H2O)
HS Code
29181980
Safety and Handling
Risk Statements
36/37/38
Safety Statements
22-24/25-37/39-26-36
Transport
25kgs in
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
MOEHS BCN, S.L. 2015
BASF SE 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:152.15g/mol
  • Molecular Formula:C15H18O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.6
  • Exact Mass:152.047
  • Monoisotopic Mass:152.047
  • Complexity:138
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.5A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIwCIAAAgCI AiDSCAICAAAgAAAIiAFACIgJNjKAFRCAcAAkwAEJmAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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