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MedKoo Cat#: 145208 | Name: Simonellite

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Simonellite is a polycyclic hydrocarbon. Simonellite is emitted into the air when pine trees are burned.

Chemical Structure

Simonellite
Simonellite
CAS#27530-79-6

Theoretical Analysis

MedKoo Cat#: 145208

Name: Simonellite

CAS#: 27530-79-6

Chemical Formula: C19H24

Exact Mass: 252.1878

Molecular Weight: 252.00

Elemental Analysis: C, 90.42; H, 9.58

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
Synonym
Simonellite;
IUPAC/Chemical Name
7-isopropyl-1,1-dimethyl-1,2,3,4-tetrahydrophenanthrene
InChi Key
XZDCNNOTTUOTGE-UHFFFAOYSA-N
InChi Code
1S/C19H24/c1-13(2)14-7-9-16-15(12-14)8-10-18-17(16)6-5-11-19(18,3)4/h7-10,12-13H,5-6,11H2,1-4H3
SMILES Code
CC(C)C1=CC=C2C(C=CC3=C2CCCC3(C)C)=C1
Appearance
To be determined
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 -4 C for short term (days to weeks) or -20 C for long term(months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 252.00 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1: Liu J, Ren H, Jin Y, He H, Chen L, Li G, Wang B. Biogasification of methanol extract of lignite and its residue: A case study of Yima coalfield, China. PLoS One. 2022 Oct 12;17(10):e0275842. doi: 10.1371/journal.pone.0275842. PMID: 36223416; PMCID: PMC9555660. 2: Tinoco P, Almendros G, Sanz J. Soil Perturbation in Mediterranean Ecosystems Reflected by Differences in Free-Lipid Biomarker Assemblages. J Agric Food Chem. 2018 Sep 26;66(38):9895-9906. doi: 10.1021/acs.jafc.8b01483. Epub 2018 Sep 17. PMID: 30179002.