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Ergosta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)- structure
Ergosta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)- structure

Ergosta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)-

Iupac Name:[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
CAS No.:127-47-9
Molecular Weight:328.496
1. Names and Identifiers
1.1 Name
Ergosta-5,8,22-trien-7-one, 3-hydroxy-, (3β,22E)-
1.2 CAS No.
127-47-9
1.3 CID
638034
1.4 Molecular Formula
C11H10O2 (isomer)
1.5 Inchi
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
1.6 InChkey
QGNJRVVDBSJHIZ-QHLGVNSISA-N
1.7 Canonical Smiles
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
1.8 Isomers Smiles
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C
2. Properties
3.1 Melting point
58℃
3.1 Refractive index
1.547-1.555
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
328.24000
3.1 PSA
26.30000
3.1 logP
6.08110
3. Safety and Handling
4.1 Risk Statements
R38;R63
4.1 Safety Statements
S36/37;S45
4.1 WGK Germany
2
4.1 RTECS
VH6825000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H360 May damage fertility or the unborn child

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:328.496g/mol
  • Molecular Formula:C11H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:328.240230259
  • Monoisotopic Mass:328.240230259
  • Complexity:596
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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