Home > Compound List > Compound details
7212-44-4 molecular structure
click picture or here to close

3,7,11-trimethyldodeca-1,6,10-trien-3-ol

ChemBase ID: 108164
Molecular Formular: C15H26O
Molecular Mass: 222.36634
Monoisotopic Mass: 222.19836545
SMILES and InChIs

SMILES:
CC(=CCC/C(=C/CCC(C)(O)C=C)/C)C
Canonical SMILES:
C=CC(CC/C=C(/CCC=C(C)C)\C)(O)C
InChI:
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
InChIKey:
FQTLCLSUCSAZDY-UHFFFAOYSA-N

Cite this record

CBID:108164 http://www.chembase.cn/molecule-108164.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7,11-trimethyldodeca-1,6,10-trien-3-ol
(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
IUPAC Traditional name
nerolidol
Synonyms
3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
3-Hydroxy-3,7,11-trimethyl-1,6,10-dodecatriene
Nerolidol
Nerolidol, cis + trans
NEROLIDOL
Peruviol
(E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
trans-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
trans-Nerolidol
trans-Nerolidol
(E)-Nerolidol
3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
3,7,11-三甲基-1,6,10-十二烷三烯-3-醇
3-羟基-3,7,11-三甲基-1,6,10-十二碳三烯
橙花叔醇
橙花叔醇, 顺式+反式
(E)-3,7,11-三甲基-1,6,10-十二烷三烯-3-醇
反式-3,7,11-三甲基-1,6,10-十二烷三烯-3-醇
反式-橙花叔醇
CAS Number
7212-44-4
40716-66-3
EC Number
230-597-5
255-053-4
MDL Number
MFCD00008911
Beilstein Number
5731231
1724135
Merck Index
146477
PubChem SID
24901317
24850934
24895721
162095083
PubChem CID
5284507
FEMA ID
2772
Wikipedia Title
Nerolidol
Council of Europe Number
67
Flavis Number
2.018

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.459389  H Acceptors
H Donor LogD (pH = 5.5) 4.3072066 
LogD (pH = 7.4) 4.3072066  Log P 4.3072066 
Molar Refractivity 74.0092 cm3 Polarizability 28.316723 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Boiling Point
114 °C/1 mmHg(lit.) expand Show data source
122 °C at 3 mmHg expand Show data source
145-146 °C/12 mmHg(lit.) expand Show data source
263-266°C expand Show data source
Flash Point
113 °C expand Show data source
204.8 °F expand Show data source
235.4 °F expand Show data source
96 °C expand Show data source
96°C(204°F) expand Show data source
Density
0.872 g/cm3 expand Show data source
0.875 g/mL at 25 °C(lit.) expand Show data source
0.876 expand Show data source
0.876 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4790 expand Show data source
n20/D 1.479(lit.) expand Show data source
Organoleptic
apple; citrus; woody; green; rose expand Show data source
RTECS
JR4977000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥85% (GC) expand Show data source
≥98% (HPLC) expand Show data source
95+% expand Show data source
97+% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2C(CH3)=CHCH2CH2C(CH3)(OH)CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206301 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W277207 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in poly drum
Sigma Aldrich - H59605 external link
Packaging
25, 100 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