SHU Determining Unknown Molecules Using NMR IR and Mass Spectroscopy Lab Report

SAFETY DATA SHEET
Version 6.9
Revision Date 02/25/2021
Print Date 01/15/2022
SECTION 1: Identification of the substance/mixture and of the company/undertaking
1.1
1.2
Product identifiers
Product name
:
Acetophenone
Product Number
Brand
Index-No.
CAS-No.
:
:
:
:
A10701
Sigma-Aldrich
606-042-00-1
98-86-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses
1.3
1.4
: Laboratory chemicals, Synthesis of substances
Details of the supplier of the safety data sheet
Company
: Sigma-Aldrich Inc.
3050 SPRUCE ST
ST. LOUIS MO 63103
UNITED STATES
Telephone
Fax
: +1 314 771-5765
: +1 800 325-5052
Emergency telephone
Emergency Phone #
: 800-424-9300 CHEMTREC (USA) +1-703527-3887 CHEMTREC (International) 24
Hours/day; 7 Days/week
SECTION 2: Hazards identification
2.1
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Flammable liquids (Category 4), H227
Acute toxicity, Oral (Category 4), H302
Eye irritation (Category 2A), H319
Short-term (acute) aquatic hazard (Category 3), H402
For the full text of the H-Statements mentioned in this Section, see Section 16.
2.2
GHS Label elements, including precautionary statements
Pictogram
Signal word
Warning
Sigma-Aldrich – A10701
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 1 of 10
Hazard statement(s)
H227
H302
H319
H402
Combustible liquid.
Harmful if swallowed.
Causes serious eye irritation.
Harmful to aquatic life.
Precautionary statement(s)
P210
Keep away from heat/ sparks/ open flames/ hot surfaces. No
smoking.
P264
Wash skin thoroughly after handling.
P270
Do not eat, drink or smoke when using this product.
P273
Avoid release to the environment.
P280
Wear protective gloves/ eye protection/ face protection.
P301 + P312 + P330
IF SWALLOWED: Call a POISON CENTER/ doctor if you feel
unwell. Rinse mouth.
P305 + P351 + P338
IF IN EYES: Rinse cautiously with water for several minutes.
Remove contact lenses, if present and easy to do. Continue
rinsing.
P337 + P313
If eye irritation persists: Get medical advice/ attention.
P370 + P378
In case of fire: Use dry sand, dry chemical or alcohol-resistant
foam to extinguish.
P403 + P235
Store in a well-ventilated place. Keep cool.
P501
Dispose of contents/ container to an approved waste disposal
plant.
2.3
Hazards not otherwise classified (HNOC) or not covered by GHS – none
SECTION 3: Composition/information on ingredients
3.1
Substances
Synonyms
: Methyl phenyl ketone
Formula
: C8H8O
Molecular weight
CAS-No.
EC-No.
Index-No.
:
:
:
:
Component
120.15 g/mol
98-86-2
202-708-7
606-042-00-1
Classification
Concentration
acetophenone
Flam. Liq. 4; Acute Tox. 4; 1,000 mg/l – 3 h
(OECD Test Guideline 209)
12.2 Persistence and degradability
Biodegradability
aerobic – Exposure time 14 d
Result: 64.7 % – Readily biodegradable.
(OECD Test Guideline 301C)
12.3 Bioaccumulative potential
No data available
12.4 Mobility in soil
No data available
Sigma-Aldrich – A10701
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 8 of 10
12.5 Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not
conducted
12.6 Other adverse effects
Discharge into the environment must be avoided.
Stability in water
– 56 d
Remarks: reaction with hydroxyl radicals
SECTION 13: Disposal considerations
13.1 Waste treatment methods
Product
Waste material must be disposed of in accordance with the national and local regulations.
Leave chemicals in original containers. No mixing with other waste. Handle uncleaned
containers like the product itself. See www.retrologistik.com for processes regarding the
return of chemicals and containers, or contact us there if you have further questions.
SECTION 14: Transport information
DOT (US)
Not dangerous goods
IMDG
Not dangerous goods
IATA
UN number: 3334 Class: 9
Packing group: III
Proper shipping name: Aviation regulated liquid, n.o.s. (acetophenone)
SECTION 15: Regulatory information
SARA 302 Components
This material does not contain any components with a section 302 EHS TPQ.
SARA 313 Components
The following components are subject to reporting levels established by SARA Title III,
Section 313:
CAS-No.
Revision Date
acetophenone
98-86-2
2007-03-01
SARA 311/312 Hazards
Fire Hazard, Acute Health Hazard
Massachusetts Right To Know Components
No components are subject to the Massachusetts Right to Know Act.
Sigma-Aldrich – A10701
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 9 of 10
SECTION 16: Other information
Further information
The above information is believed to be correct but does not purport to be all inclusive
and shall be used only as a guide. The information in this document is based on the
present state of our knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any guarantee of the properties of
the product. Sigma-Aldrich Corporation and its Affiliates shall not be held liable for any
damage resulting from handling or from contact with the above product. See
www.sigma-aldrich.com and/or the reverse side of invoice or packing slip for additional
terms and conditions of sale.
Copyright 2020 Sigma-Aldrich Co. LLC. License granted to make unlimited paper copies
for internal use only.
The branding on the header and/or footer of this document may temporarily not visually
match the product purchased as we transition our branding. However, all of the
information in the document regarding the product remains unchanged and matches the
product ordered. For further information please contact mlsbranding@sial.com.
Version: 6.9
Revision Date: 02/25/2021
Sigma-Aldrich – A10701
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Print Date: 01/15/2022
Page 10 of 10
SAFETY DATA SHEET
Version 6.6
Revision Date 11/12/2021
Print Date 01/15/2022
SECTION 1: Identification of the substance/mixture and of the company/undertaking
1.1
1.2
Product identifiers
Product name
:
Benzyl alcohol
Product Number
Brand
Index-No.
CAS-No.
:
:
:
:
305197
Sigma-Aldrich
603-057-00-5
100-51-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses
1.3
1.4
: Laboratory chemicals, Synthesis of substances
Details of the supplier of the safety data sheet
Company
: Sigma-Aldrich Inc.
3050 SPRUCE ST
ST. LOUIS MO 63103
UNITED STATES
Telephone
Fax
: +1 314 771-5765
: +1 800 325-5052
Emergency telephone
Emergency Phone #
: 800-424-9300 CHEMTREC (USA) +1-703527-3887 CHEMTREC (International) 24
Hours/day; 7 Days/week
SECTION 2: Hazards identification
2.1
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Acute toxicity, Oral (Category 4), H302
Acute toxicity, Inhalation (Category 4), H332
Eye irritation (Category 2A), H319
For the full text of the H-Statements mentioned in this Section, see Section 16.
2.2
GHS Label elements, including precautionary statements
Pictogram
Signal word
Warning
Sigma-Aldrich – 305197
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 1 of 10
Hazard statement(s)
H302 + H332
H319
Harmful if swallowed or if inhaled.
Causes serious eye irritation.
Precautionary statement(s)
P261
Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.
P264
Wash skin thoroughly after handling.
P270
Do not eat, drink or smoke when using this product.
P271
Use only outdoors or in a well-ventilated area.
P280
Wear eye protection/ face protection.
P301 + P312 + P330
IF SWALLOWED: Call a POISON CENTER/ doctor if you feel
unwell. Rinse mouth.
P304 + P340 + P312
IF INHALED: Remove person to fresh air and keep comfortable
for breathing. Call a POISON CENTER/ doctor if you feel unwell.
P305 + P351 + P338
IF IN EYES: Rinse cautiously with water for several minutes.
Remove contact lenses, if present and easy to do. Continue
rinsing.
P337 + P313
If eye irritation persists: Get medical advice/ attention.
P501
Dispose of contents/ container to an approved waste disposal
plant.
2.3
Hazards not otherwise classified (HNOC) or not covered by GHS
May form explosive peroxides.
SECTION 3: Composition/information on ingredients
3.1
Substances
Synonyms
Formula
Molecular weight
CAS-No.
EC-No.
Index-No.
: Benzenemethanol
: C7H8O
: 108.14 g/mol
: 100-51-6
: 202-859-9
: 603-057-00-5
Component
Classification
Concentration
Acute Tox. 4; Eye Irrit.
2A; H302, H332, H319
179 mg/l – 96 h
(OECD Test Guideline 203)
Toxicity to daphnia
and other aquatic
invertebrates
static test EC50 – Daphnia magna (Water flea) – > 200 mg/l – 48 h
(OECD Test Guideline 202)
12.2 Persistence and degradability
Biodegradability
aerobic – Exposure time 28 d
Result: 83 % – Readily biodegradable.
(OECD Test Guideline 301F)
Theoretical oxygen
demand
2,720 mg/g
Remarks: (Lit.)
SIGALD – 537713
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 9 of 11
12.3 Bioaccumulative potential
No data available
12.4 Mobility in soil
No data available
12.5 Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not
conducted
12.6 Other adverse effects
No data available
SECTION 13: Disposal considerations
13.1 Waste treatment methods
Product
Waste material must be disposed of in accordance with the national and local regulations.
Leave chemicals in original containers. No mixing with other waste. Handle uncleaned
containers like the product itself. See www.retrologistik.com for processes regarding the
return of chemicals and containers, or contact us there if you have further questions.
SECTION 14: Transport information
DOT (US)
UN number: 1245 Class: 3
Packing group: II
Proper shipping name: Methyl isobutyl ketone
Reportable Quantity (RQ): 5000 lbs
Poison Inhalation Hazard: No
IMDG
UN number: 1245 Class: 3
Packing group: II
Proper shipping name: METHYL ISOBUTYL KETONE
EMS-No: F-E, S-D
IATA
UN number: 1245 Class: 3
Packing group: II
Proper shipping name: Methyl isobutyl ketone
SECTION 15: Regulatory information
SARA 302 Components
This material does not contain any components with a section 302 EHS TPQ.
SARA 313 Components
The following components are subject to reporting levels established by SARA Title III,
Section 313:
CAS-No.
Revision Date
4-methylpentan-2-one
108-10-1
2007-03-01
SARA 311/312 Hazards
Fire Hazard, Acute Health Hazard, Chronic Health Hazard
SIGALD – 537713
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Page 10 of 11
Massachusetts Right To Know Components
No components are subject to the Massachusetts Right to Know Act.
SECTION 16: Other information
Further information
The above information is believed to be correct but does not purport to be all inclusive
and shall be used only as a guide. The information in this document is based on the
present state of our knowledge and is applicable to the product with regard to
appropriate safety precautions. It does not represent any guarantee of the properties of
the product. Sigma-Aldrich Corporation and its Affiliates shall not be held liable for any
damage resulting from handling or from contact with the above product. See
www.sigma-aldrich.com and/or the reverse side of invoice or packing slip for additional
terms and conditions of sale.
Copyright 2020 Sigma-Aldrich Co. LLC. License granted to make unlimited paper copies
for internal use only.
The branding on the header and/or footer of this document may temporarily not visually
match the product purchased as we transition our branding. However, all of the
information in the document regarding the product remains unchanged and matches the
product ordered. For further information please contact mlsbranding@sial.com.
Version: 8.4
Revision Date: 10/02/2021
SIGALD – 537713
The life science business of Merck KGaA, Darmstadt, Germany
operates as MilliporeSigma in the US and Canada
Print Date: 01/15/2022
Page 11 of 11
Experiment 3
Determining the Structures of Unknown Molecules Using NMR, IR and Mass Spectroscopy
Background
The theory of infrared spectroscopy, mass spectroscopy and NMR spectroscopy will be covered
in the first two lab periods. Please read chapters 12 and 13 in McMurry for a complete discussion
of these techniques.
Procedure
Part I
The lab consists of four parts. The first part is a thought experiment to be completed as the prelab work.
Consider the following four compounds:
O
H
OH
OH
O
A
B
C
D
Using the knowledge of spectroscopy you gained in the prior two classes, predict what the IR, NMR and
mass spectrum of each would look like and fill in the following table. (Compound 1 was completed for
you as an example):
Compound
# of
# of
Approximate Chemical Shift of
Main IR
Expected
One Possible
#
Carbon
Proton
Protons
Stretch
Molecular
Fragment in
Signals
Signals
Ion in M.S.
M.S.
A
3
3
1.
2.
3.
CH3 protons appear at
~1 ppm (t)
CH2 protons appear at
~2 ppm (q)
Aldehyde proton
appears at ~9-10 ppm (t)
1. Medium
doublet at
2900 and
2700 cm-1
2. Strong
absorption
at 1740-1720
cm-1
58
[HCO]+ 29
B
C
D
Part II
The experiment will be carried out in a group of 4, with each student assigned with one
unknown. Carry out the IR of the four unknown compounds together and report your data and
conclusions here.
Unknown # Major IR peaks observed
Conclusions
1
2
3
4
Part III
If NMR instrument is not ready for usage, use the following NMR spectra to determine
the structure of your unknown.
Unknown 1
Unknown 2
Unknown 3
Unknown # NMR peaks observed
Conclusions
1
2
3
4
Part IV
1. Assign the following 1CNMR belongs to your assigned unknown? Explain. Write your
answer on the right side of the correct spectrum.
2. Which of the following MS belongs to your assigned unknown? Explain. Write your
answer on the right side of the correct spectrum.