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Hexatriacontane

HCID 12412
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
630-06-8
Standard SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey
YDLYQMBWCWFRAI-UHFFFAOYSA-N
Molecular formula
C36H74
Average molar mass
507 g/mol
Monoisotopic mass
506.57905236

Overview

Hexatriacontane is an alkane that has 36 carbons and a straight-chain structure.

Names & identifiers

Preferred name
Hexatriacontane
IUPAC
hexatriacontane
English name
HEXATRIACONTANE
Molecular formula
C36H74
Molecular weight
506.97

Names & synonyms

HEXATRIACONTANEn-HexatriacontaneCH3-[CH2]34-CH3NSC 407536NSC-407536EINECS 211-127-8AI3-52389DTXSID7060885CHEBI:72688HSDB 8364CH3-(CH2)34-CH3nHexatriacontane
Show more names
n-HexatricontaneALKANE C36n-HexatriaconthextriacontaneHexatriacontane 98%Hexatriacontane,98%n-Hexatriacontane1G
RefChem:146289DTXCID30436052040-92-8211-127-8YDLYQMBWCWFRAI-UHFFFAOYSA-N630-06-8MFCD00009413HEXATRIACONTANE, 98%

Database identifiers

CAS
630-06-8
PubChem CID
12412
DTXSID
DTXSID7060885
ChEBI
CHEBI:72688
UNII
ZX65M35102
EC Number
211-127-8
Nikkaji
J94.870E

Properties

Computed structural properties

XLogP
19.1
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
33
Heavy atoms
36
Formal charge
0
Complexity
312

Experimental & physicochemical properties

Chemical Classes · 2 items

Other Classes -> Aliphatics, Saturated (>C11)

n-Alkane

DensityDensity: 0.7803 g/cc at 80 °C
Color/FormWaxy solid
Boiling PointBP: 298.4 °C at 3 mm Hg
Melting Point75.081 °C
Refractive IndexIndex of refraction: 1.4397 at 80 °C
Physical DescriptionOff-white solidified mass; Odorless; [Alfa Aesar MSDS]
Stability/Shelf LifeStable under recommended storage conditions.
Other Experimental Properties · 1 item

White, translucent solid; tasteless; odorless; consisting of a mixture of solid hydrocarbons of high molecular weight e.g. C36H74; Soluble in benzene, ligroin, warm alcohol, chloroform, turpentine, carbon disulfide, and olive oil; Insoluble in water and acids; combustible /Paraffin Wax/

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 · 3 items

This chemical does not meet GHS hazard criteria for 100% (44 of 44) of all reports.

Not Classified

Aggregated GHS information provided per 44 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationHexatriacontane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Toxic Combustion ProductsCarbon oxides
Hazard Classes and CategoriesNot Classified
Skin, Eye, and Respiratory Irritations/Higher alkanes/ may cause eye and skin irritation.
Critical Temperature and PressureCritical temperature: 872 K; Critical pressure: 0.47 MPa
Hazardous Reactivities and IncompatibilitiesIncompatible materials: Strong oxidizing agents

Safety & protection

Fire Fighting Procedures · 2 items

Wear self contained breathing apparatus for fire fighting if necessary.

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

Chemistry & industry

Uses & manufacturing

Uses · 2 items

They are used mainly in applications for which isoalkanes are not acceptable for biological reasons, e.g., the production of detergents or proteins. /Higher n-Alkanes/

Solid n-alkanes (paraffin waxes) are used in a variety of applications, e.g., ... oxidation, and chlorination reactions. /Higher n-Alkanes/

Methods of Manufacturing · 2 items

The liquefaction of coal provides the greatest variety of saturated hydrocarbons. The Fischer-Tropsch synthesis produces alkanes from syngas (CO + H2) in the range C1 to C30 or higher depending on the process variant: depending on the catalyst employed, the synthesis yields predominantly liquid hydrocarbons in the gasoline range, along with gases from C1 to C4 when iron-based catalysts are used, while cobalt-based catalysts produce longer chain hydrocarbons in the diesel and wax range that often undergo, depending of the desired product slate, further processing, especially for gasoline generation. While iron-based Fischer-Tropsch catalysts generate complex mixtures that also include branched and olefinic hydrocarbons, cobalt-based catalysts produce streams that are rich in n-alkanes and are therefore suitable raw materials for detergents and for wax products. /Saturated Hydrocarbons/

Suitable sources for n-alkanes with more than six carbon atoms are the appropriate petroleum distillate fractions, from which the n-paraffins can be isolated in high isomeric purity (= 95% linearity) by selective separation techniques, especially fractional distillation. /Higher n-Alkanes/

General Manufacturing Information · 2 items

Hexatriacontane: ACTIVE

Gas-phase dehydrogenation of n-alkanes over noble-metal catalysts yield the corresponding n-alkenes at low conversion rates (ca. 10%) with predominantly internal double bonds. The corresponding alkenes can be isolated in high purity by selective molecular-sieve processes. /Higher n-Alkanes/

Applications

UsesHexatriacontane is a monomer of poly cyclic aromatic hydrocarbons that are found in wetlands.

General Description1-Hexene can undergo bio-oxidation to form 5-hexen-1-ol, which can undergo further oxidation to yield 5-hexenoic acid. It can also find applications as a comonomer in the production of polyethylene.

Related reactions

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes

Physicochemical properties

Melting point
74 · 74-76 °C(lit.)
Boiling point
265 °C1 · 265 °C1 mm Hg(lit.)
Density
0.7795 · 0.7795
vapor density
17.6 · 17.6 (vs air)
refractive index
1.4573 · 1.4573
Flash point
497 °C · 497°C
storage temp.
room temp
solubility
Chloroform (Slightly), Hexanes (Sightly, Heated, Sonicated)
form
Wax
color
Off-white
Water Solubility
Insoluble in water.
BRN
1712367 · 1712367
Henry's Law Constant
8.6 · 8.6×108 mol/(m3Pa) at 25℃, Abraham (1984)
Major Application
petroleum
InChI
1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
YDLYQMBWCWFRAI-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
LogP
19.88 · 19.880 (est)
CAS DataBase Reference
630 · 630-06-8(CAS DataBase Reference)
FDA UNII
65 M35102 · ZX65M35102
EPA Substance Registry System
Hexatriacontane (630-06-8)
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
PPE
95 · Eyeshields, Gloves, type N95 (US)
WGK Germany
3 · 3
TSCA
TSCA listed
HS Code
2901.1 · 2901.10.5000
Storage Class
11 · 11 - Combustible Solids
Hazardous Substances Data
630 · 630-06-8(Hazardous Substances Data)
Storage ConditionsKeep container tightly closed in a dry and well-ventilated place.
Cleanup Methods · 1 item

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

Disposal Methods · 2 items

SRP: Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in air, soil or water; effects on animal, aquatic and plant life; and conformance with environmental and public health regulations. If it is possible or reasonable use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination.

Product: Offer surplus and non-recyclable solutions to a licensed disposal company. Contaminated packaging: Dispose of as unused product.

Preventive Measures · 5 items

Provide appropriate exhaust ventilation at places where dust is formed. Normal measures for preventive fire protection.

ACCIDENTAL RELEASE MEASURES: Personal precautions, protective equipment and emergency procedures: Avoid dust formation. Avoid breathing vapors, mist or gas. Environmental precautions: Do not let product enter drains. Methods and materials for containment and cleaning up: Sweep up and shovel. Keep in suitable, closed containers for disposal.

Gloves must be inspected prior to use. Use proper glove removal technique (without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.

SRP: Local exhaust ventilation should be applied wherever there is an incidence of point source emissions or dispersion of regulated contaminants in the work area. Ventilation control of the contaminant as close to its point of generation is both the most economical and safest method to minimize personnel exposure to airborne contaminants. Ensure that the local ventilation moves the contaminant away from the worker.

SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Personal Protective Equipment (PPE) · 4 items

Eye/face protection: Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection: Handle with gloves.

Body Protection: Choose body protection in relation to its type, to the concentration and amount of dangerous substances, and to the specific work-place.

Respiratory protection: Respiratory protection is not required. Where protection from nuisance levels of dusts are desired, use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).

Toxicology

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 8.7X10+9(SRC), determined from a structure estimation method(2), indicates that hexatricontane is expected to be immobile in soil(SRC). Volatilization of hexatricontane from moist soil surfaces is expected to be a fate process(SRC) given an estimated Henry's Law constant of 8400 atm-cu m/mole(SRC), using a fragment constant estimation method(2). However, adsorption to soil is expected to attenuate volatilization(SRC). Hexatricontane is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.2X10-9 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). A biodegradation oxygen consumption value of 7.6 ug/mL using a soil suspension(3) indicates that biodegradation of hexatriacontane may be a slow environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 8.7X10+9(SRC), determined from a structure estimation method(2), indicates that hexatriacontane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 8400 atm-cu m/mole(SRC), developed using a fragment constant estimation method(1). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 6.6 and 210 hours, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is more than 2 years if adsorption is considered(4). According to a classification scheme(5), an estimated BCF of 3(SRC), from an estimated log Kow of 18.02(2), suggests the potential for bioconcentration in aquatic organisms is low(SRC). A biodegradation oxygen consumption value of 7.6 ug/mL using a soil suspension(3) indicates that biodegradation of hexatriacontane may be a slow environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), hexatriacontane, which has an estimated vapor pressure of 9.2X10-09 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely in the particulate phase in the ambient atmosphere. Particulate-phase hexatriacontane may be removed from the air by wet and dry deposition(SRC). Hexatriacontane does not contain chromophores that absorb at wavelengths >290 nm(3) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Toxicity SummaryIDENTIFICATION AND USE: Hexatriacontane is a higher n-alkane containing 36 carbon atoms (C36). HUMAN EXPOSURE AND TOXICITY: There are no data available. ANIMAL STUDIES: The are no data available.
Plant Concentrations · 2 items

Hexatriacontane detections in plants used in food and medicinal applications(1). /Hexatriacontaine/[Table#8392]

n-Hexatriacontane detections in plants used in food and medicinal applications(1).[Table#8393]

Soil Adsorption/Mobility · 1 item

Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexatriacontane can be estimated to be 8.7X10+9 (SRC). According to a classification scheme(2), this estimated Koc value suggests that hexatriacontane is expected to be immobile in soil.

Natural Pollution SourcesHexatriacontane is detected in various plants used in food and medicinal applications(1).
Atmospheric Concentrations · 1 item

URBAN/SUBURBAN: A mean hexatriacontane concentration of approximately 1 ng/cu m was reported in the particulate phase of air samples collected in an urban and industrialized area in Prato, Italy during 2002(1). Hexatriacontane concentrations were 2.8 and 2.0 ng/cu m in particulate phase in the summer and winter, respectively, and 0.2 ng/m3 in vapor phase in both summer and winter; samples were collected in an urban area in Nagoya, Japan in 1991(2).

Artificial Pollution SourcesAlkanes such as hexatriacontane may be components in petroleum products(1) and may be released to the environment through the processing and combustion of petroleum products(SRC).
Environmental Biodegradation · 2 items

AEROBIC: Oxygen consumption of 7.6 ug/mL over 10 days was reported for hexatriacontane using a soil suspension of Hudson-Collamer silt loam soil incubated in the dark at 25 °C(1).

PURE CULTURE: Using 5 different marine bacterial strains and 4 different nitrogen sources, biodegradation of petroleum oil was examined under aerobic conditions at 26 °C for 10 days. Data reported for hexacosane (C26), octacosane (C28), and triacontane (C30), which were present as components of the petroleum oil, indicatd that these compounds were degraded by 4 of 5 bacterial strains with certain nitrogen sources and consumption ranged from 5 to 96%(1). Other long chain alkanes like hexatriacontane (C36) may behave similarly(SRC).

Environmental Bioconcentration · 1 item

An estimated BCF of 3 was calculated in fish for hexatriacontane(SRC), using an estimated log Kow of 18.02(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 item

The Henry's Law constant for hexatriacontane is estimated as 8400 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that hexatriacontane is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 6.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 9 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is greater than 2 years when adsorption is considered(3). Hexatriacontane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexatriacontane is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 9.2X10-9 mm Hg(SRC), determined from a fragment constant method(1).

Environmental Abiotic Degradation · 1 item

Hexatriacontane is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(1). Hexatriacontane does not contain chromophores that absorb at wavelengths >290 nm(1) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Probable Routes of Human Exposure · 2 items

According to the 2012 TSCA Inventory Update Reporting data, there are 0 reporting facilities for hexatriacontane(1).

Occupational exposure may be through inhalation and dermal contact with hexatricontane at workplaces where coal and petroleum derived substances are produced or used or where combustion processes are extensive. The general population may be exposed to hexatriacontane through inhalation of polluted air, ingestion of food and contact with water contaminated by combustion effluents. (SRC)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
hs_code
2901.10.5000
Storage Class
11 - Combustible Solids
Hazardous Substances Data
630-06-8(Hazardous Substances Data)

Additional notes

DefinitionChEBI: An alkane that has 36 carbons and a straight-chain structure.