Safrole

1D Proton Spectrum:

1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

Safrole FTIR Spectrum

https://www.erowid.org/archive/rhodium/chemistry/safrolefaq.html



 
 1 H NMR spectra (300 MHz) of safrole standard in CD 3 OD (A) before and (B) after boiling in water. 


















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SAN JUAN, PUERTO RICO

Hi Everyone. We are going to a warm spot today that one of my friends
requested. We are going to San Juan, Puerto Rico. It looks like they
have a nice beach, so don't forget your swim suit.

San Juan, officially Municipio de la Ciudad Capital San Juan Bautista
(Municipality of the Capital City, Saint John the Baptist), is the
capital and most populous municipality in the Commonwealth of Puerto
Rico, an unincorporated territory of the United States. As of the 2010
census, it had a population of 395,326. Official languages of the
island are Spanish and English, with Spanish being the primary
language. San Juan was founded by Spanish colonists in 1521, who called it Ciudad
de Puerto Rico ("Rich Port City"). Puerto Rico's capital is the second
oldest European-established capital city in the Americas. Several
historical buildings are located in San Juan; among the most notable
are the city's former defensive forts, Fort San Felipe del Morro and
Fort San Cristóbal, and La Fortaleza, the oldest executive mansion in
continuous use in the Americas.

Today, San Juan is one of Puerto Rico's most important seaports, and is
the island's manufacturing, financial, cultural, and tourism center.
San Juan is located along the north-eastern coast of Puerto Rico,
which is located in the Atlantic Ocean. Due to its location, Puerto Rico enjoys a tropical climate and is subject
to the Atlantic hurricane season. January is the coolest month with
average temperatures between 72 and 83 degrees Fahrenheit. August is
the warmest month with average temperatures between 78 and 89
degrees F. November tends to be the rainiest month with an average of
6.35 inches, and a yearly average of 56.35 inches of rain. There has
never been snowfall in San Juan.

San Juan has a steady consistant temperature. The lowest temperature
they ever had was 60 degrees F. on March 3, 1957. The hottest
temperature they ever had was 98 degrees on October 9, 1981.

I hope you enjoy this trip to San Juan, Puerto Rico.

FLAG

AERIAL VIEW
















OLD SAN JUAN















COLUMBUS PLAZA IN OLD SAN JUAN


HOLIDAY INN

CENTRO DE CONVENCIONES

EL MORRO FORT






CEMETARY

CATHEDERAL SAN JUAN BAUTISTA


TO CLOSE FOR ME

AIRPORT


EURODAM SHIP

EL FUERTE DE SAN CRISTOBAL




CAPITOL BUILDING


R-G BUILDING

ALONG THE SHORE










PLAZA DE ARMAS

OLD PHOTOS

1941

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(R)-(+)-alpha-Terpineol

Open Babel bond-line chemical structure with annotated hydrogens.

(R)-(+)-alpha-Terpineol | C₁₀H₁₈O

Spectrum Plot

Fig 5. ¹H NMR spectrum of C₁₀H₁₈O in CDCL3 at 400 MHz.

alpha-Terpineol(98-55-5)¹³CNMR

 
 
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What does an NMR spectrum tell you?

Modern NMR spectrometers can do many weird and wonderful things.
I shall limit this discussion to One-Dimensional NMR Spectroscopy, in which frequency is plotted along the horizontal axis and signal intensity is plotted along the vertical axis.
${}^1\text{H}$ NMR
sasc-specialists.ucdavis.edu

• Chemical shift gives type of $\text{H}$ atom.
• Integration gives numbers of each type of $\text{H}$ atom
• Splitting tells which $\text{H}$ atoms (and how many) are on adjacent C atoms.

${}^{13}\text{C}$ NMR
(a) Broad Band Decoupled Spectra
These are the "normal" spectra.
chemwiki.ucdavis.edu
They give the numbers of each type of C atom
(b) Off-Resonance Decoupled Spectra
wps.prenhall.com
They give the numbers of each type of C atom and number of H atoms attached to each C.
DEPT — $\text{D}$istortionless $\text{E}$nhancement by $\text{P}$olarization $\text{T}$ransfer
A technique called DEPT can identify the multiplicity of peaks in an NMR spectrum.
Often you run several different spectra.
The DEPT spectra for an alkyne are shown below.
www.chem.wisc.edu
They show:

• DEPT-135: $\text{CH}$ and ${\text{CH}}_3$ peaks up, ${\text{CH}}_2$ peaks inverted
• DEPT-90:$\text{CH}$ peaks only
• "Normal": all $\text{C}$ atoms

Note that they do not show the quaternary alkyne carbons, as the normal spectra dp.
The DEPT spectra can be combined to yield "edited DEPT" spectra, in which each spectrum contains peaks of only one multiplicity ($\text{CH}$, ${\text{CH}}_2$ or ${\text{CH}}_3$), as shown below in the spectrum of isobutyl butyrate.
chemwiki.ucdavis.edu
Put this information all together, and you have much information to help you identify a molecule.

3-Nitro-1-(trifluoromethyl)benzene

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 3-Nitro-1-(trifluoromethyl)benzene (5) as a yellow liquid


 31. 3-Nitro-1-(trifluoromethyl)benzene (5) has the following physical and spectroscopic data:

Rf = 0.66 (hexane);  


¹H NMR (400 MHz, CDCl₃) δ: 7.74 (t, J = 8.0 Hz, 1H, 7.98 (d, J = 7.8 Hz, 1H), 8.45 (d, J = 8.4 Hz, 1H), 8.52 (s, 1H);

¹⁹F NMR(376 MHz, CDCl₃, C₆F₆) δ: 66.05 (3 F, s);  

¹³C NMR (101 MHz, CDCl₃) δ: 121.02 (q, J = 4.0 Hz), 122.98 (q, J = 272.9 Hz), 126.82, 130.48, 131.28 (q, J = 3.5 Hz), 132.48 (q, J = 34.3 Hz);

MS (EI) m/z (%): 191 (M⁺, 28), 172 (12), 145 (100), 125 (22), 95 (34), 75 (33), 69 (10);


Anal. calcd. for C₇H₄F₃NO₂: C, 43.99; H, 2.11; N, 7.33; F, 29.82; found: C, 43.94; H, 2.11; N, 7.27;F, 29.62.

 IR (Neat): 3098.9, 1625.3, 1537.1, 1487.3, 1445.7, 1358.1, 1319.3, 1281.1, 1173.5, 1128.5, 1108.5, 1065.7, 909.8, 882.9, 812.7, 784.5, 739.6, 697.6 cm^-1;

 3-Nitro-1-(trifluoromethyl)benzene: Toluene, α, α, α-trifluoro-m-nitro-; (5) (98-46-4)

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1,2,3-Trichloropropane

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 IR

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1,2,3-Trichloropropane(96-18-4)

 



 




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