Basic information
- CAS
589-81-1- Standard SMILES
CCCCC(C)CC- InChIKey
LAIUFBWHERIJIH-UHFFFAOYSA-N- Molecular formula
- C8H18
- Average molar mass
- 114.23 g/mol
- Monoisotopic mass
- 114.14085057
Overview
3-methylheptane is an alkane.
Names & identifiers
- Preferred name
- 3-Methylheptane
- IUPAC
- 3-methylheptane
- English name
- 3-METHYLHEPTANE
- Molecular formula
- C8H18
- Molecular weight
- 114.23
Names & synonyms
3-METHYLHEPTANE589-81-1Heptane, 3-methyl-2-Ethylhexane3-methyl-heptane3-METHYLHEPTANE-D18MFCD00027244Z4R1WI6C0RNSC-2484562884-45-13-methylheptan3-methyl heptane
Show more names
3-methyl-heptanMethylheptane,97%heptane,3-methyl-3-Methylheptane>3-Methylheptane,95%Glycerol Impurity 75BUTYLETHYLMETHYLMETHANE
NSC24845EINECS 209-660-6NSC 248453-Methyl-(S)-Heptane3-Methylheptane, 98%UNII-Z4R1WI6C0RSCHEMBL15059SCHEMBL37546
Database identifiers
- CAS
589-81-1- PubChem CID
- 11519
- DTXSID
DTXSID90862250- ChEBI
CHEBI:89985- UNII
- Z4R1WI6C0R
- EC Number
- 209-660-6
- Nikkaji
- J43.431K
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 39.3
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
Solubility0.000792 mg/mL at 25 °C
Boiling Point118.00 °C. @ 760.00 mm Hg
Melting Point-100 °C
Vapor Pressure19.6 [mmHg]
Physical Description
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Physicochemical properties
- Melting point
- -121 · -121--120°C
- Boiling point
- 118 °C · 118 °C(lit.)
- Density
- 0.705 g/mL · 0.705 g/mL at 25 °C(lit.)
- vapor pressure
- 0.73 psi · 0.73 psi ( 37.7 °C)
- refractive index
- 20 · n20/D 1.398(lit.)
- Flash point
- 45 °F · 45 °F
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor Threshold
- 0.027 ppm · 0.027ppm
- Water Solubility
- 792 μg/kg · 792 μg/kg at 25 °C (shake flask-GLC, Price, 1976)
- Thermal Conductivity
- 0.1149 W/ · 0.1149 W/(m·K) at 25 ℃
- Specific Heat Capacity
- 2.19 J/ · Cp(liquid): 2.19 J/(g·K), at 25℃
- BRN
- 1730777 · 1730777
- Henry's Law Constant
- 3.7 atmm3/molat · 3.70 atmm3/molat 25 °C (approximate - calculated from water solubility and vapor pressure)
- Exposure limits
- 300 ppm · ACGIH: TWA 300 ppm
- InChI
- 1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
- InChIKey
- LAIUFBWHERIJIH-UHFFFAOYSA-N
- SMILES
- CCCCC(C)CC
- LogP
- 4.627 · 4.627 (est)
- CAS DataBase Reference
- 589 · 589-81-1(CAS DataBase Reference)
- FDA UNII
- 4 R1WI6C0R · Z4R1WI6C0R
- EPA Substance Registry System
- 3 · 3-Methylheptane (589-81-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 315 · H315-H336-H304-H410-H225
- Precautionary statements
- 501 · P501-P273-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
- target organs
- Central nervous system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn,N,Xi
- Risk Statements
- 11 · 11-38-50/53-65-67
- Safety Statements
- 9 · 9-16-29-33-60-61-62
- RIDADR
- 1262 · UN 1262 3/PG 2
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant/Highly Flammable
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 2901100000 · 2901100000
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information3-Methylheptane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)
Flammable liquid - category 2
Flam. Liq. 2
Toxicology
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L400) ; inhalation (L400) ; dermal (L400)
Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Signs and Symptoms
Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1262 3/PG 2
- hs_code
- 2901100000
- risk_code
- 11-38-50/53-65-67
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08,GHS09
- hazard_code
- F,Xn,N,Xi
- hazard_note
- Irritant/Highly Flammable
- safety_code
- 9-16-29-33-60-61-62
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
- Central nervous system
- Hazard statements
- H315-H336-H304-H410-H225
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P501-P273-P240-P261-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
Chemistry & industry
Pharmacology
Metabolism/MetabolitesVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)
Cellular LocationsMembrane
Uses & manufacturing
UsesOctanes may be found in gasoline. (L1296)
General Manufacturing InformationHeptane, 3-methyl-: ACTIVE
Applications
UsesCalibration, organic synthesis.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-Methylheptane is an alkane.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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