Sunday, 3 August 2014

1- Methyl cyclohexene, All about it pictoral

reactions of .above

CAS NO : 1335-86-0

EC NO : 215-640-8

Molecular Formula : C₇H₁₂

Main Specifications :

Synonyms : Methyl-1-cyclohexene;1-methylcyclohexene;

Molecular Structure:

Reactants:
- 2-methylcyclohexan-1-ol
Product:
- 1-methylcyclohexene
Type of Reaction:
- Alkene formation via dehydration

NMR spectrum of 1-methyl-1-cyclohexene.

Source: Spectral Database for Organic Compounds SDBS        http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi

Assign   Shift(ppm)

  A       5.379

  B       1.96

  C       1.89

  D       1.627

  E       1.61

  F       1.54

Individual Reactions

By formula: H₂ + C₇H₁₂ = C₇H₁₄

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-111.4 ± 0.37	kJ/mol	Chyd	Rogers, Crooks, et al., 1987	liquid phase
Δ_rH°	-106.3 ± 0.46	kJ/mol	Chyd	Turner and Garner, 1958	liquid phase; solvent: Acetic acid
Δ_rH°	-106.3 ± 0.46	kJ/mol	Chyd	Turner and Garner, 1957	liquid phase; solvent: Acetic acid

= C₉H₁₃F₃O₃

By formula: C₇H₁₂ + C₂HF₃O₂ = C₉H₁₃F₃O₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-36.56 ± 0.88	kJ/mol	Cac	Wiberg, Wasserman, et al., 1985	liquid phase; solvent: Trifluoroacetic acid; Trifluoroacetolysis

By formula: C₇H₁₂ + HCl = C₇H₁₃Cl

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-56.11 ± 0.88	kJ/mol	Cm	Arnett and Pienta, 1980	liquid phase; solvent: Methylene chloride; Hydrochlorination

By formula: C₇H₁₂ = C₇H₁₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-7.2 ± 0.3	kJ/mol	Eqk	Yursha, Kabo, et al., 1974	gas phase; Heat of isomerization at 463 K

By formula: C₇H₁₂ = C₇H₁₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-8.1 ± 0.3	kJ/mol	Eqk	Yursha, Kabo, et al., 1974	gas phase; Heat of isomerization at 463 K

By formula: C₇H₁₂ = C₇H₁₂

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-5.8 ± 0.3	kJ/mol	Eqk	Yursha, Kabo, et al., 1974	gas phase; Heat of isomerization at 463 K

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Saturday, 2 August 2014

Your Aunt can teach you Organic Opectroscopy

Organic spectroscopy should be brushed up and you get confidence

read my blog

ORGANIC SPECTROSCOPY INTERNATIONAL is the blog

Organic chemists from Industry and academics to interact on Spectroscopy techniques for Organic compounds ie NMR, MASS, IR, UV Etc. email me ……….. amcrasto@gmail.com

http://orgspectroscopyint.blogspot.in/ is the link

amcrasto@gmail.com

Oleanolic acid spectral data and interpretation

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html

Oleanolic acid
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Oleanic acid, Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B, 3beta-Hydroxyolean-12-en-28-oic acid, OLEANOLIC_ACID

Molecular Formula: C30H48O3

Molecular Weight: 456.70032

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html

Ursolic acid [(3b)-3-Hydroxyurs-12-en-28-oic acid] rarely occurs without its isomer oleanolic acid [(3b)-3-Hydroxyolean-12-en-28-oic acid] They may occur in their free acid form, as shown in Figure 1, or as aglycones for triterpenoid saponins which are comprised of a triterpenoid aglycone linked to one or more sugar moieties. Ursolic and oleanolic acids are similar in pharmacological activity

A pentacyclic triterpene that occurs widely in many PLANTS as the free acid or the aglycone for many SAPONINS. It is biosynthesized from lupane. It can rearrange to the isomer, ursolic acid, or be oxidized to taraxasterol and amyrin.

MS
EIMS m/z (rel. int.) 456 [M]+ (5), 412 (3), 248 (100), 203 (50), 167 (25), 44 (51)

IR KBR
(KBr) 3500, 2950, 2850, 1715; 1H-NMR (250 MHz, pyridine-d5)
δ: 5.49 (1H, s, H-12),
3.47 (1H, t, J = 8.0 Hz, H-3), 3.30 (1H, m, H-18), 1.12 (3H, s, CH3-27),
0.96 (3H, s, CH3-30), 0.91 (3H, s, CH3-25), 0.89 (3H, s, CH3-23),
0.87 (3H, s, CH3-24), 0.75 (3H, s, CH3-26)

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html

1H NMR

(250 MHz, pyridine-d5)δ: 5.49 (1H, s, H-12), 3.47 (1H, t, J = 8.0 Hz, H-3),
3.30 (1H, m, H-18), 1.12 (3H, s, CH3-27), 0.96 (3H, s, CH3-30),
0.91 (3H, s, CH3-25), 0.89 (3H, s, CH3-23), 0.87 (3H, s, CH3-24), 0.75 (3H, s, CH3-26)

13 C NMR

(63 MHz, pyridine-d5) δ: 180.2 (C-28), 144.8 (C-13), 122.5 (C-12), 78.0 (C-3), 55.7 (C-5), 48.0 (C-9), 46.6 (C-8, 17), 42.1 (C-14), 39.7 (C-4), 39.4 (C-1), 37.3 (C-10), 33.2 (C-7), 32.9 (C-29), 32.4 (C-21), 30.9 (C-20), 28.7 (C-23), 27.2 (C-2), 26.9 (C-15), 26.1 (C-30), 23.7 (C-11), 23.6 (C-16), 18.7 (C-6), 17.4 (C-26), 16.5 (C-24), 15.5 (C-25)

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html

http://www.google.com/patents/US20120237629

FIG. 4 shows the 1H NMR spectrum of oleanolic acid;

FIG. 5 shows the 13C NMR spectrum of oleanolic acid;

FIG. 6 shows the 13C DEPT NMR spectrum of oleanolic acid;

FIG. 7 shows the 1H 13C HSQC NMR spectrum of oleanolic acid;

see below

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html

EXAMPLE 2 Extraction and Isolation of Oleanolic Acid (9) and Maslinic Acid (10) from Cloves

Syzygium aromaticum dried buds or whole cloves were obtained commercially. The cloves (1.5 kg, whole) of Syzygium aromaticum were sequentially and exhaustively extracted with hexane and ethyl acetate to give, after solvent removal in vacuo, a hexane extract (68.8 g, 4.9%) and an ethyl acetate extract (34.1 g, 2.3%). A portion of the ethyl acetate extract (10.0 g), was subjected to chromatographic separation on silica gel (60-120 mesh) column (40×5.0 cm). Elution with hexane/ethyl acetate solvent mixtures (8:2→6:4) afforded pure oleanolic acid (9) (4.7 g, 1.06%), a mixture of oleanolic acid (9) and maslinic acid (10) (0.5 g), and pure maslinic acid (10) (0.25 g). The structures of oleanolic acid (9) and maslinic acid (10) (as 2,3-diacetoxyoleanolic acid) were confirmed by spectroscopic data analysis (1D and 2D 1H NMR and 13C NMR experiments) (FIGS. 4-7 and FIGS. 8-10, respectively).

http://orgspectroscopyint.blogspot.in/2014/08/oleanolic-acid-spectral-data-and.html