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Product No: AR0593

n-Heptane, extrapure AR

Name: n-Heptane
Brand: Chempure

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CAS Number

142-82-5

Molecular Weight

100.20

Formula

CH3(CH2)5CH3

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About this item

IUPAC name	heptane
canonical smiles	CCCCCCC
inchi	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
inchi key	IMNFDUFMRHMDMM-UHFFFAOYSA-N
molecular formula	C7H16
synonyms	HEPTANE n-Heptane 142-82-5 Heptan Heptyl hydride
Compound Description	N-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air. Heptane is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine . It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane. Heptane is a natural product found in Pinus ayacahuite, Pseudotsuga, and other organisms with data available. N-Heptane is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH38CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. N-Heptane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. Seven-carbon alkanes with the formula C7H16.

Computed Properties

Molecular Weight:	100.20 g/mol
XLogP3:	4.4
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	0
Rotatable Bond Count:	4
Exact Mass:	100.125200510 g/mol
Monoisotopic Mass:	100.125200510 g/mol
Topological Polar Surface Area:	0 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	19.2
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

Related Compounds

n-HEXANE

Heptane

1-Hexene

Diallyl sulfide

N-Nitrosodipropylamine

1-Hexanethiol

1-Heptene

Diethyl disulfide

2-Methylhexane

2-Ethylhexanal

Allyl methyl disulfide

Methyl propyl disulfide

Allicin

2,2-Dimethylhexane

2-Methylheptane

hazard signal	Danger
hazard classes and categories	Flam. Liq. 2 (100%) Asp. Tox. 1 (100%) Skin Irrit. 2 (100%) STOT SE 3 (100%) Aquatic Acute 1 (95.36%) Aquatic Chronic 1 (99.93%) Flammable liquid - category 2 Aspiration hazard - category 1 Skin irritation - category 2 Specific target organ toxicity (single exposure) - category 3 Hazardous to the aquatic environment (chronic) - category 1 Hazardous to the aquatic environment (acute) - category 1 Flammable liquids - Category 2 Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation, Narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (nervous system) Aspiration hazard - Category 1 Hazardous to the aquatic environment (Acute) - Category 1 Hazardous to the aquatic environment (Long-term) - Category 1 Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Narcotic effects, Respiratory tract irritation) Serious eye damage/eye irritation - Category 2A-2B Specific target organ toxicity - Repeated exposure - Category 2 (liver) Flammable - 3rd degree Flam. Liq. 2 Asp. Tox. 1 STOT SE 3 Skin Irrit. 2 Aquatic Acute 1 Aquatic Chronic 1
precautionary statement codes	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

toxicity summary	Petroleum distillates are central nervous system depressants and cause pulmonary damage.
symptoms	dizziness, stupor, incoordination. loss of appetite, nausea. dermatitis. chemical pneumonitis . unconsciousnessHeptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching.
health effects	Petroleum 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.
carcinogen classification	default_key: N-Heptane is found in gasoline, which is possibly carcinogenic to humans .

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About this item

Documentation

Certificate of Analysis

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	heptane
canonical smiles	CCCCCCC
inchi	InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
inchi key	IMNFDUFMRHMDMM-UHFFFAOYSA-N
molecular formula	C7H16
synonyms	HEPTANE n-Heptane 142-82-5 Heptan Heptyl hydride
Compound Description	N-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air. Heptane is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine . It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane. Heptane is a natural product found in Pinus ayacahuite, Pseudotsuga, and other organisms with data available. N-Heptane is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH38CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. N-Heptane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. Seven-carbon alkanes with the formula C7H16.

Computed Properties

Molecular Weight:	100.20 g/mol
XLogP3:	4.4
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	0
Rotatable Bond Count:	4
Exact Mass:	100.125200510 g/mol
Monoisotopic Mass:	100.125200510 g/mol
Topological Polar Surface Area:	0 Å²
Heavy Atom Count:	7
Formal Charge:	0
Complexity:	19.2
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

Related Compounds

n-HEXANE

Heptane

1-Hexene

Diallyl sulfide

N-Nitrosodipropylamine

1-Hexanethiol

1-Heptene

Diethyl disulfide

2-Methylhexane

2-Ethylhexanal

Allyl methyl disulfide

Methyl propyl disulfide

Allicin

2,2-Dimethylhexane

2-Methylheptane

hazard signal	Danger
hazard classes and categories	Flam. Liq. 2 (100%) Asp. Tox. 1 (100%) Skin Irrit. 2 (100%) STOT SE 3 (100%) Aquatic Acute 1 (95.36%) Aquatic Chronic 1 (99.93%) Flammable liquid - category 2 Aspiration hazard - category 1 Skin irritation - category 2 Specific target organ toxicity (single exposure) - category 3 Hazardous to the aquatic environment (chronic) - category 1 Hazardous to the aquatic environment (acute) - category 1 Flammable liquids - Category 2 Skin corrosion/irritation - Category 2 Serious eye damage/eye irritation - Category 2 Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation, Narcotic effects) Specific target organ toxicity - Repeated exposure - Category 1 (nervous system) Aspiration hazard - Category 1 Hazardous to the aquatic environment (Acute) - Category 1 Hazardous to the aquatic environment (Long-term) - Category 1 Serious eye damage/eye irritation - Category 2B Specific target organ toxicity - Single exposure - Category 3 (Narcotic effects, Respiratory tract irritation) Serious eye damage/eye irritation - Category 2A-2B Specific target organ toxicity - Repeated exposure - Category 2 (liver) Flammable - 3rd degree Flam. Liq. 2 Asp. Tox. 1 STOT SE 3 Skin Irrit. 2 Aquatic Acute 1 Aquatic Chronic 1
precautionary statement codes	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

toxicity summary	Petroleum distillates are central nervous system depressants and cause pulmonary damage.
symptoms	dizziness, stupor, incoordination. loss of appetite, nausea. dermatitis. chemical pneumonitis . unconsciousnessHeptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching.
health effects	Petroleum 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.
carcinogen classification	default_key: N-Heptane is found in gasoline, which is possibly carcinogenic to humans .

Product No: AR0593

n-Heptane, extrapure AR

Product No: AR0593

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AR0593

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

TOXICITY

Require a Sample Certificate of Analysis (COA) ?