Benzene-1,2,3-trimethyl

Benzene-1,2,3-trimethyl
Compound Structure:
Synonyms: 1,2,3-TRIMETHYLBENZENE;526-73-8;Hemimellitene;Trimethylbenzene;Hemellitol;Hemimellitol;Benzene, 1,2,3-trimethyl-;25551-13-7;ZK4R7UPH6R;1,2,3-trimethyl-benzene;DTXSID8047769;CHEBI:34037;NSC-5167
Compound ID: NMPC-638
PubChem ID:

10686
Molecular Formula: C9H12
Canonical SMILES: CC1=C(C(=CC=C1)C)C
InChIKey: FYGHSUNMUKGBRK-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H226 (98.02%): Flammable liquid and vapor [Warning Flammable liquids]

• H302+H312 (36.93%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]

• H302 (69.35%): Harmful if swallowed [Warning Acute toxicity, oral]

• H304 (15.84%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H312 (81.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]

• H315 (95.77%): Causes skin irritation [Warning Skin corrosion/irritation]

• H319 (85.26%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

• H332 (29.69%): Harmful if inhaled [Warning Acute toxicity, inhalation]

• H335 (12.01%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

• H411 (18.29%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

120.19 g/mol

XLogP3

3.6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

0

Exact Mass

120.093900383 g/mol

Monoisotopic Mass

120.093900383 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

9

Formal Charge

0

Complexity

76

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Clear, colorless liquid with a distinctive, aromatic odor; [NIOSH]

Boiling Point

165-176 °C

Melting Point

-25 - -45 °C

Density

 

Solubility 

Solubility in water: very poor

Vapor Pressure

Relative density water = 1): 0.86-0.89

Source: PubChem
Source Species: Cucumis melo
Klainedoxa gabonensis
Irvingia gabonensis.
Hippocratea indica
Download SDF