Encyclopedia / Pharmaceutical Intermediates / Organic Intermediate / Other Organic Chemicals

2-METHYL-2-OCTANOL

CAS：628-44-4
MW:144.258
MF：C9H20O

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Names and ldentifier
Use and Manufacturing
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-METHYL-2-OCTANOL

1.2 Synonyms: 1,1-Dimethyl-1-heptanol; 1,1-Dimethylheptyl alcohol; 2-METHYL-2-OCTANOL; 2-methyloctan-2-ol; 2-Methyloctane-2-ol; 2-Octanol, 2-methyl-; 5-[(E)-2-phenylethenyl]-1,3-benzodioxole; n-Hexyldimethylcarbinol; NSC 21984;

1.3 CAS No.: 628-44-4

1.4 CID: 69406

1.5 EINECS: 211-044-7

1.6 Molecular Formula: C9H20O

1.7 Inchi: InChI=1S/C9H20O/c1-4-5-6-7-8-9(2,3)10/h10H,4-8H2,1-3H3

1.8 InChkey: KBCNUEXDHWDIFX-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCCC(C)(C)O

1.10 Isomers Smiles: CCCCCCC(C)(C)O

2. Use and Manufacturing

2.1 GHS Classification: Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 24 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H226 (95.83%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (95.83%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501

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3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H226 Flammable liquid and vapour H315 Causes skin irritation H318 Causes serious eye damage H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking. P233 Keep container tightly closed. P240 Ground and bond container and receiving equipment. P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment. P242 Use non-sparking tools. P243 Take action to prevent static discharges. P280 Wear protective gloves/protective clothing/eye protection/face protection. P264 Wash ... thoroughly after handling. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P370+P378 In case of fire: Use ... to extinguish. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P235 Store in a well-ventilated place. Keep cool. P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

5. Synthesis Route

628-44-4Total: 29 Synthesis Route

67-64-1

628-44-4 14 Suppliers

67-63-0 129 Suppliers

111-13-7 132 Suppliers

628-44-4 14 Suppliers

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6. Precursor and Product

precursor:

111-13-7

592-41-6

107909-40-0

917-64-6

928-60-9

111-25-1

4588-18-5

product:

544-10-5

5344-69-4

60526-81-0

60526-69-4

29662-90-6

928-60-9

4588-18-5

17312-73-1

3221-61-2

16993-86-5

7. Computed Properties

Molecular Weight：144.258g/mol
Molecular Formula：C₉H₂₀O
Compound Is Canonicalized：True
Exact Mass：3
XLogP3-AA：144.151415257
Monoisotopic Mass：144.151415257
Complexity：76.8
Rotatable Bond Count：5
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：20.2
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwOAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==