Home > Compound List > Compound details
53369-17-8 molecular structure
click picture or here to close

[(1S,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol

ChemBase ID: 151263
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
CC1([C@H]2CC[C@H]([C@@H]1C2)CO)C
Canonical SMILES:
OC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C
InChI:
InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKey:
LDWAIHWGMRVEFR-VGMNWLOBSA-N

Cite this record

CBID:151263 http://www.chembase.cn/molecule-151263.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
IUPAC Traditional name
[(1S,2S,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
Synonyms
(-)-trans-Myrtanol
(1S,2S)-10-Pinanol
(1S,2S)-6,6-Dimethylbicyclo[3.1.1]heptane-2-methanol
(1S,2S,5S)-(-)-Myrtanol
(-)-trans-Myrtanol
(-)-反式-桃金娘醇
(1S,2S)-10-蒎烷醇
(1S,2S)-6,6-二甲基二环[3.1.1]庚烷-2-甲醇
(1S,2S,5S)-(-)-桃金娘醇
(-)-反式-桃金娘烷醇
CAS Number
53369-17-8
EC Number
258-499-8
MDL Number
MFCD00001348
Beilstein Number
2322989
PubChem SID
162245419
24856568
24886062
PubChem CID
104476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 104476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.905682  H Acceptors
H Donor LogD (pH = 5.5) 1.848516 
LogD (pH = 7.4) 1.848516  Log P 1.848516 
Molar Refractivity 45.724 cm3 Polarizability 18.31186 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
117-119 °C/15 mmHg(lit.) expand Show data source
232-236 °C(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
Density
0.966 g/mL at 25 °C(lit.) expand Show data source
0.973 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.489(lit.) expand Show data source
n20/D 1.490 expand Show data source
Optical Rotation
[α]20/D -28°, c = 4 in chloroform expand Show data source
[α]20/D -30±2°, neat expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 274178 external link
Packaging
1 g in glass bottle

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