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3258-87-5 molecular structure
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(1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane

ChemBase ID: 157001
Molecular Formular: C29H50
Molecular Mass: 398.7073
Monoisotopic Mass: 398.3912516
SMILES and InChIs

SMILES:
CC[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CCCC1(C)C)C)C)C)C
Canonical SMILES:
CC[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
InChI:
InChI=1S/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1
InChIKey:
XKJROQIFLGXWEY-LMDOITEXSA-N

Cite this record

CBID:157001 http://www.chembase.cn/molecule-157001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane
IUPAC Traditional name
(1R,2R,5S,6R,9S,10R,13R,14S,19S)-6-ethyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane
Synonyms
21α(H)-30-nor-A′-neogammacerane
17β(H),21α(H)-30-Norhopane solution
21α(H)-30-去甲-A′-新伽马蜡烷
17β(H),21α(H)-30-降藿烷溶液
CAS Number
3258-87-5
EC Number
208-759-1
MDL Number
MFCD00216317
PubChem SID
162251138
24889003
PubChem CID
14283210

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90102 external link Add to cart Please log in.
Data Source Data ID
PubChem 14283210 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.739484  LogD (pH = 7.4) 8.739484 
Log P 8.739484  Molar Refractivity 125.0667 cm3
Polarizability 50.589413 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
10.4 °F expand Show data source
-12 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1262 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-38-50/53-65-67 expand Show data source
Safety Statements
9-16-29-33-60-61-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H410 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1262 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC/MS) expand Show data source
Concentration
0.1 mg/mL in isooctane expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C29H50 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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