Results for:
PubChem ID: 8900

Compound Details

Synonymous names
Dipropylmethane
Heptanen
Heptanes
IMNFDUFMRHMDMM-UHFFFAOYSA-N
Dipropyl methane
Eptani
Heptan
HEPTANE
Heptyl hydride
Skellysolve C
Gettysolve-C
Heptane, analytical standard
Heptane, Laboratory Reagent
n-Heptane
2ygu
AC1L1RWV
heptan-e
HP6
n-Heptan
n-Heptane, Spectrophotometric Grade
ACMC-1CCAB
Heptane, technical grade
n-Heptane Reagent Grade
n-Heptane, Environmental Grade
Heptane 96%
n-Heptane HPLC grade
n-Heptane, anhydrous
Heptane, for HPLC
Eptani [Italian]
Heptan [Polish]
heptan-3-yl
Heptane, pharmaceutical secondary standard; traceable to USP
Heptanen [Dutch]
HSDB 90
KSC177G3T
Pentane, ethyl-
7811AF
UN1206
CTK0H7339
n-Heptane, HPLC grade
Q0037
Q0041
S0279
WLN: 7H
CHEMBL134658
Heptane (GC grade)
Heptane (n-Heptane)
Heptane, spectrophotometric grade, 99%
n-C7H16
NSC62784
RL01771
456148SDMJ
Exxsol heptane (Salt/Mix)
LTBB002317
DTXSID6024127
Heptane, United States Pharmacopeia (USP) Reference Standard
Heptane, UV HPLC spectroscopic, mixture of isomers
LP074083
LP074084
LP080331
300108X
A807968
CHEBI:43098
DSSTox_CID_4127
Heptane, anhydrous, 99%
Heptane, purification grade, 99%
UNII-456148SDMJ
ZINC1691363
AN-23243
CJ-28194
DSSTox_GSID_24127
Heptane-1,1,1-triylradical
KB-52381
LS-74295
NSC 62784
NSC-62784
SC-27097
DSSTox_RID_77301
Heptane, 99.5%
Heptane, AR, >=99%
Heptane, LR, >=99%
LMFA11000575
MFCD00009544
AI3-28784
Heptane, HPLC grade, >=99%
Heptane, UV HPLC spectroscopic, 95%
RTR-005469
TR-005469
AKOS009158011
Heptane, for HPLC, >=96%
Heptane, for HPLC, >=99%
I14-2704
J-007700
FT-0659788
Heptane, biotech. grade, >=99%
Heptane, >=99% (capillary GC)
Heptane, ReagentPlus(R), 99%
Tox21_201213
142-82-5
F1908-0180
Heptane, ASTM, 99.8%
UN 1206 (Related)
CH3-[CH2]5-CH3
Heptane, B&J Brand (product of Burdick & Jackson)
Heptane, UV HPLC spectroscopic, 99.5%
8031-33-2
Heptane, for HPLC, >=99.5%
Heptane, SAJ special grade, >=99.0%
MCULE-5817084747
NCGC00248959-01
NCGC00258765-01
CAS-142-82-5
EINECS 205-563-8
Heptane, p.a., 95%
Heptane, SAJ first grade, >=98.0%
44607-13-8
Heptanes [UN1206] [Flammable liquid]
935-EP2269651A2
935-EP2269977A2
935-EP2269986A1
935-EP2269989A1
935-EP2270000A1
935-EP2270011A1
935-EP2272537A2
935-EP2272822A1
935-EP2272826A1
935-EP2272830A1
935-EP2272837A1
935-EP2272841A1
935-EP2272972A1
935-EP2272973A1
935-EP2274983A1
935-EP2275401A1
935-EP2275403A1
935-EP2275410A1
935-EP2275411A2
935-EP2277861A1
935-EP2277872A1
935-EP2277878A1
935-EP2277898A2
935-EP2279741A2
935-EP2279751A2
935-EP2280000A1
935-EP2280001A1
935-EP2280005A1
935-EP2280006A1
935-EP2280012A2
935-EP2280013A1
935-EP2280014A2
935-EP2281559A1
935-EP2281813A1
935-EP2281821A1
935-EP2281822A1
935-EP2283811A1
935-EP2284148A1
935-EP2286811A1
935-EP2287141A1
935-EP2287152A2
935-EP2287153A1
935-EP2287154A1
935-EP2287168A2
935-EP2289509A2
935-EP2289879A1
935-EP2289884A1
935-EP2289890A1
935-EP2289965A1
935-EP2292233A2
935-EP2292576A2
935-EP2292592A1
935-EP2292607A2
935-EP2292609A1
935-EP2292612A2
935-EP2292622A1
935-EP2292628A2
935-EP2295401A2
935-EP2295409A1
935-EP2295410A1
935-EP2295411A1
935-EP2295417A1
935-EP2295418A1
935-EP2295423A1
935-EP2295429A1
935-EP2295437A1
935-EP2295439A1
935-EP2298742A1
935-EP2298743A1
935-EP2298751A2
935-EP2298755A1
935-EP2298766A1
935-EP2298767A1
935-EP2298775A1
935-EP2298828A1
935-EP2299326A1
935-EP2301544A1
935-EP2301918A1
935-EP2301923A1
935-EP2301924A1
935-EP2301931A1
935-EP2301933A1
935-EP2301939A1
935-EP2302015A1
935-EP2305625A1
935-EP2305627A1
935-EP2305642A2
935-EP2305647A1
935-EP2305649A1
935-EP2305655A2
935-EP2305658A1
935-EP2305666A1
935-EP2305667A2
935-EP2305668A1
935-EP2305672A1
935-EP2305675A1
935-EP2305676A1
935-EP2305685A1
935-EP2305686A1
935-EP2305687A1
935-EP2305695A2
935-EP2305696A2
935-EP2305697A2
935-EP2305698A2
935-EP2305808A1
935-EP2305825A1
935-EP2308471A1
935-EP2308479A2
935-EP2308848A1
935-EP2308851A1
935-EP2308857A1
935-EP2308867A2
935-EP2308870A2
935-EP2308872A1
935-EP2308926A1
935-EP2311802A1
935-EP2311803A1
935-EP2311814A1
935-EP2311820A1
935-EP2311821A1
935-EP2311823A1
935-EP2311824A1
935-EP2311827A1
935-EP2311829A1
935-EP2311830A1
935-EP2314295A1
935-EP2314576A1
935-EP2314591A1
935-EP2314593A1
935-EP2316824A1
935-EP2316829A1
935-EP2316832A1
935-EP2316833A1
935-EP2316836A1
935-EP2371795A1
935-EP2371797A1
935-EP2371798A1
935-EP2371800A1
935-EP2371804A1
935-EP2374454A1
935-EP2374783A1
935-EP2377841A1
935-EP2377847A1
935-EP2380568A1
935-EP2380874A2
5105-EP2269989A1
5105-EP2272829A2
5105-EP2272837A1
5105-EP2272841A1
5105-EP2275407A1
5105-EP2275411A2
5105-EP2275419A2
5105-EP2275469A1
5105-EP2277878A1
5105-EP2280001A1
5105-EP2280014A2
5105-EP2281559A1
5105-EP2287154A1
5105-EP2287168A2
5105-EP2287940A1
5105-EP2289509A2
5105-EP2289897A1
5105-EP2289965A1
5105-EP2292628A2
5105-EP2295401A2
5105-EP2295429A1
5105-EP2298745A1
5105-EP2298755A1
5105-EP2298828A1
5105-EP2301983A1
5105-EP2305683A1
5105-EP2305825A1
5105-EP2308861A1
5105-EP2308926A1
5105-EP2309564A1
5105-EP2311801A1
5105-EP2311802A1
5105-EP2311803A1
5105-EP2311820A1
5105-EP2311821A1
5105-EP2311823A1
5105-EP2311830A1
5105-EP2311839A1
5105-EP2314576A1
5105-EP2314577A1
5105-EP2314589A1
5105-EP2316837A1
5105-EP2371814A1
5105-EP2371831A1
5105-EP2380874A2
Heptane, puriss., >=99% (GC)
MolPort-001-783-726
Heptanes [UN1206] [Flammable liquid]
19042-EP2272846A1
19042-EP2275403A1
19042-EP2275408A1
19042-EP2275422A1
19042-EP2277868A1
19042-EP2277869A1
19042-EP2277870A1
19042-EP2292608A1
19042-EP2305808A1
19042-EP2308851A1
19042-EP2308852A1
19042-EP2308866A1
19042-EP2314576A1
19042-EP2314580A1
25659-EP2292616A1
25659-EP2314580A1
Heptane, p.a., 95.0%
Heptane, for preparative HPLC, >=99.7% (GC)
n-Heptane HPLC, UV-IR min. 99%, isocratic grade
n-Heptane, Environmental, 96.0% min. 1L
Heptane, HPLC Plus, for HPLC, GC, and residue analysis, 99%
Heptane, p.a., 88.0-92.0%
Heptane, puriss. p.a., >=99.5% (GC)
Heptane, PRA grade, 96% n-isomer basis, >=99.9% C7 isomers basis
B7F4D751-FB0E-4F48-9829-D952CEC36530
Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H
Microorganism:

Yes

IUPAC nameheptane
SMILESCCCCCCC
InchiInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
FormulaCH3(CH2)5CH3
PubChem ID8900
Molweight100.205
LogP3.58
Atoms23
Bonds22
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-heptane is estimated as 1.8 atm-cu m/mole(SRC) derived from its vapor pressure, 46 mm Hg(1), and water solubility, 3.4 mg/L(2). This Henry's Law constant indicates that n-heptane is expected to volatilize rapidly from water surfaces(3). 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)(3) is estimated as 2.9 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)(3) is estimated as 4.0 days(SRC). n-Heptane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-heptane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 46 mm Hg(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky,SH et al; Handbook of Aqueous Solubility Data. 2nd Edition. Boca Raton, FL: CRC Press, p. 437 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #In a study quantifying the passive volatilization of a synthetic gasoline and its individual components in three air-dried soils over a period of up to 16 days, n-heptane had a volatilization half-life of approximately 10 hours in a loamy sand at a depth of 50 mm(1). Using different soil types, n-heptane, at a depth of 50 mm, volatilized first from sand, followed by a loamy sand and finally a silt loam, showing that as the particle size of the soil decreased and the clay and organic content matter increased, the volatilization rate decreased(1). Complete volatilization of n-heptane from a tray containing a gasoline pool thickness of 7 mm at a temperature of 18.5 deg C occurred after approximately 5.6 hours(1). In a study in which a jet fuel mixture was incubated in freshwater from the Escambia River, FL at 25 deg C, a 99% loss of n-heptane in the controls was attributed to evaporation(2). n-Heptane as a component of missile fuel was also lost to volatilization within 5 hours when incubated with water from the Range Point salt marsh, FL(3). n-Heptane degradation was observed in active and sterile sandy loam treated with JP-4 jet fuel (10 uL per gram of soil)(4). The concentration of n-heptane at 0 time was 0.277 ug/mL in the active soil and 0.235 ug/mL in the sterile soil while the concentrations in both soils were 0 ug/mL when they were tested a second time after 5 days; evaporation was considered to be the primary removal process(4).
Literature: (1) Arthurs P et al; J Soil Contam 4: 123-35 (1995) (2) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr AFESC/ESL-TR-83-26 NTIS AD-A139791/8 p. 226 (1983) (3) Spain JC, Somerville CC; Chemosphere 14: 239-48 (1985) (4) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-heptane can be estimated to be 240(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-heptane is expected to have moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of October 1, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.60X10+1 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
FungiPenicillium Commune PittDG18GC/MS
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS