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68953-96-8 structure

Iupac Name:calcium;4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate
CAS No.:68953-96-8
Molecular Weight:691.052
Molecular Formula:C22H37NAO3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/2C18H30O3S.Ca/c2*1-6-18(15(5)12-14(4)11-13(2)3)16-7-9-17(10-8-16)22(19,20)21;/h2*7-10,13-15,18H,6,11-12H2,1-5H3,(H,19,20,21);/q;;+2/p-2
InChkey
MJDRWFNUPPHITA-UHFFFAOYSA-L
Canonical Smiles
CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]
Properties
Boiling Point
°Cat760mmHg
Safety and Handling
Safety

Poison by intravenous route. When heated to decomposition it emits toxic fumes of NOx.

Toxicity
1.    

ivn-mus LD50:181 mg/kg

    KPJBAR    Kalikasan. The Philippine Journal of Biology. 2 (1970),333.
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  
FULL JOINT 1000_10000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Akzo Nobel Surface Chemistry AB 2013
Clariant Ibérica Producción S.A. 2013
Elementis Specialties Netherlands BV 2013
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

P273 Avoid release to the environment.

Response

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

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

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation 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/…

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:691.052g/mol
  • Molecular Formula:C22H37NAO3S
  • Compound Is Canonicalized:True
  • Exact Mass:690.33
  • Monoisotopic Mass:690.33
  • Complexity:389
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:131A^2
  • Heavy Atom Count:45
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:6
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB8OABgAAgAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAQAAAAADQCAWAAyAYAAAAKA AiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
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