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1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- structure
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- structure

1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-

Iupac Name:calcium;diformate
CAS No.:544-17-2
Molecular Weight:130.112
1. Names and Identifiers
1.1 Name
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
1.2 CAS No.
544-17-2
1.3 CID
10997
1.4 Molecular Formula
C39H66O3Si2 (isomer)
1.5 Inchi
InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2
1.6 InChkey
CBOCVOKPQGJKKJ-UHFFFAOYSA-L
1.7 Canonical Smiles
C(=O)[O-].C(=O)[O-].[Ca+2]
1.8 Isomers Smiles
C(=O)[O-].C(=O)[O-].[Ca+2]
2. Properties
3.1 Melting point
300℃
3.1 Precise Quality
129.95800
3.1 PSA
52.60000
3.1 logP
0.51920
3. Safety and Handling
4.1 Symbol
GHS05
4.1 Signal Word
Danger
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Declaration
H318
4.1 RIDADR
25kgs
4.1 Caution Statement
P280-P305 + P351 + P338 + P310
4.1 WGK Germany
1
4.1 RTECS
LQ5600000
4. 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

5. Computational chemical data
  • Molecular Weight:130.112g/mol
  • Molecular Formula:C39H66O3Si2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:129.9578994
  • Monoisotopic Mass:129.9578994
  • Complexity:7.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3
  • Heavy Atom Count:7
  • 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
6. Question & Answer
  • I just tried preparing calcium formate by adding C a ( O H ) X 2 " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" C a ( O H ) X 2 C a ( O H ) X 2 to ammonium formate, but I observed no bubble formation and no smell of ammonia. Why doesn't calcium hydroxide, be...
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