Heptane Structure

Heptane

  • Product NameHeptane
  • CAS142-82-5
  • CBNumberCB0426554
  • MFC7H16
    Lewis structure
  • MW100.2
  • EINECS205-563-8
  • MDL NumberMFCD00009544
  • MOL File142-82-5.mol
  • MSDS FileSDS

Chemical Properties

Melting point −91 °C(lit.)
Boiling point 98 °C(lit.)
Density  0.684 g/mL at 20 °C
vapor density  3.5 (vs air)
vapor pressure  40 mm Hg ( 20 °C)
refractive index  n20/D 1.397
Flash point 30 °F
storage temp.  Store at +5°C to +30°C.
solubility  acetone: miscible(lit.)
form  Liquid
pka >14 (Schwarzenbach et al., 1993)
Specific Gravity 0.684 (20/4℃)
color  ≤10(APHA)
Odor Gasoline.
Relative polarity 0.012
explosive limit 1-7%(V)
Odor Threshold 0.67ppm
Evaporation Rate 2.8
Water Solubility  practically insoluble
Thermal Conductivity 0.1222 W/(m·K) at 25 ℃
Specific Heat Capacity Cp(liquid): 2.24 J/(g·K), at 25℃
λmax λ: 200 nm Amax: ≤1.0
λ: 225 nm Amax: ≤0.10
λ: 250 nm Amax: ≤0.01
λ: 300-400 nm Amax: ≤0.005
Merck  14,4659
BRN  1730763
Henry's Law Constant 0.901, 1.195, and 1.905(atmm3/mol) at 26.0, 35.8, and 45.0 °C, respectively (dynamic headspace, Hansen et al., 1995)
Dielectric constant 1.9(20℃)
Exposure limits ACGIH:TLV-TWA 200 ppm; TLV-STEL 400 ppm
OSHA:PEL-TWA 500 ppm (2000 mg/m3)
NIOSH:REL-TWA 85 ppm; REL-STEL 440 ppm [15-min]
Stability Stable. Incompatible with oxidizing agents, chlorine, phosphorus. Highly flammable. Readily forms explosive mixtures with air.
Major Application microbiology
Cosmetics Ingredients Functions SOLVENT
InChI 1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey IMNFDUFMRHMDMM-UHFFFAOYSA-N
SMILES CCCCCCC
LogP 4.660
Surface tension 21.12mN/m at 293.15K
CAS DataBase Reference 142-82-5(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances HEPTANE
FDA 21 CFR 175.105; 177.1580; 177.1585
EWG's Food Scores 1-2
FDA UNII 456148SDMJ
NIST Chemistry Reference Heptane(142-82-5)
EPA Substance Registry System Heptane (142-82-5)
Absorption 0.10 at 225nm
0.40 at 210nm
1.0 at 197nm
UNSPSC Code 41116107
NACRES NB.21

Safety

Symbol(GHS) Flame (GHS02)Exclamation Mark (GHS07)Health Hazard (GHS08)Environment (GHS09)
Signal wordDanger
Hazard statements H313-H315+H320-H335-H336-H304-H410-H225
Precautionary statements P501-P261-P273-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P312-P391-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
Hazard Codes  F,Xn,N
Risk Statements  11-38-50/53-65-67
Safety Statements  9-16-29-33-60-61-62-23
OEB A
OEL TWA: 85 ppm (350 mg/m3), Ceiling: 440 ppm (1800 mg/m3) [15-minute]
RIDADR  UN 1206
WGK Germany  3
RTECS  MI7700000
F  3-10
Autoignition Temperature 433 °F
TSCA  TSCA listed
HazardClass  3
PackingGroup  II
HS Code  29011000
Storage Class 3 - Flammable liquids
Hazard Classifications Aquatic Acute 1
Aquatic Chronic 1
Asp. Tox. 1
Flam. Liq. 2
Skin Irrit. 2
STOT SE 3
Hazardous Substances Data 142-82-5(Hazardous Substances Data)
Toxicity LC (2 hr in air) in mice: 75 mg/l (Lazarew)
IDLA 750 ppm
NFPA 704:
3
1

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