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67814-27-1 molecular structure
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(1S)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol

ChemBase ID: 157618
Molecular Formular: C20H34O
Molecular Mass: 290.48336
Monoisotopic Mass: 290.26096571
SMILES and InChIs

SMILES:
C/C/1=C/CC/C(=C\C[C@@](CC/C(=C/CC1)/C)(C(C)C)O)/C
Canonical SMILES:
C/C/1=C/C[C@@](O)(CC/C(=C/CC/C(=C\CC1)/C)/C)C(C)C
InChI:
InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/t20-/m1/s1
InChIKey:
ZVWXZFYWLABNOW-HXUWFJFHSA-N

Cite this record

CBID:157618 http://www.chembase.cn/molecule-157618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol
IUPAC Traditional name
(1S)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol
Synonyms
4,8,12-Trimethyl-1-(1-methylethyl)- 3,7,11-cyclotetradecatrien-1-ol
Serratol
CAS Number
67814-27-1
PubChem SID
162251755
PubChem CID
71312555

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78689 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312555 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.649633  LogD (pH = 7.4) 5.6496334 
Log P 5.6496334  Molar Refractivity 95.9131 cm3
Polarizability 36.8082 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (HPLC) 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)
C20H34O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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