Home > Compound List > Compound details
25312-34-9 molecular structure
click picture or here to close

4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol

ChemBase ID: 157995
Molecular Formular: C13H22O
Molecular Mass: 194.31318
Monoisotopic Mass: 194.16706532
SMILES and InChIs

SMILES:
CC1=CCCC(C1/C=C/C(C)O)(C)C
Canonical SMILES:
CC(/C=C/C1C(=CCCC1(C)C)C)O
InChI:
InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3
InChIKey:
PWDOJWCZWKWKSE-UHFFFAOYSA-N

Cite this record

CBID:157995 http://www.chembase.cn/molecule-157995.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
IUPAC Traditional name
4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ol
Synonyms
4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-ol
α-Ionol
4-(2,6,6-三甲基-2-环己烯基)-3-丁烯-2-醇
α-紫罗兰醇
CAS Number
25312-34-9
EC Number
246-815-7
MDL Number
MFCD00036594
Beilstein Number
2327829
PubChem SID
24845036
162252131
PubChem CID
5363817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
00469 external link Add to cart Please log in.
Data Source Data ID
PubChem 5363817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.911425  H Acceptors
H Donor LogD (pH = 5.5) 3.0859563 
LogD (pH = 7.4) 3.0859566  Log P 3.0859566 
Molar Refractivity 63.089 cm3 Polarizability 24.113565 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
127 °C/15 mmHg(lit.) expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
Density
0.918 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.491 expand Show data source
RTECS
EM9630050 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥90% (GC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C13H22O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle