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13956-29-1 molecular structure
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2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

ChemBase ID: 130409
Molecular Formular: C21H30O2
Molecular Mass: 314.4617
Monoisotopic Mass: 314.2245802
SMILES and InChIs

SMILES:
Oc1c(c(O)cc(c1)CCCCC)[C@@H]1C=C(CC[C@H]1C(=C)C)C
Canonical SMILES:
CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChI:
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
InChIKey:
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

Cite this record

CBID:130409 http://www.chembase.cn/molecule-130409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
IUPAC Traditional name
cannabidiol
Synonyms
Cannabidiol
CBD
Cannabidiol solution
Cannabidiol
大麻二酚 溶液
CAS Number
13956-29-1
EC Number
200-578-6
200-659-6
MDL Number
MFCD00869597
PubChem SID
162224688
24892861
PubChem CID
644019
Chemspider ID
24593618
DrugBank ID
none
Unique Ingredient Identifier
19GBJ60SN5
Wikipedia Title
Cannabidiol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.12873  H Acceptors
H Donor LogD (pH = 5.5) 6.3250995 
LogD (pH = 7.4) 6.3172107  Log P 6.325201 
Molar Refractivity 98.5309 cm3 Polarizability 37.903954 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Melting Point
66°C (150.8°F) expand Show data source
Boiling Point
180°C (356°F) (
Range: 160°C-180°C)
expand Show data source
Flash Point
11 °C expand Show data source
14 °C expand Show data source
51.8 °F expand Show data source
57.2 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1170 expand Show data source
1230 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11 expand Show data source
11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
7-16 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
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 1170 3/PG 2 expand Show data source
UN 1230 3/PG 2 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Legal Status
Schedule II (Can) expand Show data source
Gene Information
human ... CNR2(1269)rat ... Cnr1(25248) expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
96.5 expand Show data source
Concentration
~1 mg/mL in ethanol expand Show data source
~10 mg/mL in ethanol expand Show data source
1.0 mg/mL in methanol expand Show data source
1.0 mg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Suitability
corresponds for H-NMR expand Show data source
corresponds to standard for H-NMR expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C21H30O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90899 external link
Packaging
ampoule contains 1.2mL solution
Sigma Aldrich - 51853 external link
Packaging
ampoule contains 1.2mL solution

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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